REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f8d_1_C DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENXX XEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVADA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.257 176.094 0.271 0.000 1.182 10 V CA 0.000 62.439 62.300 0.231 0.000 1.235 10 V CB 0.000 31.942 31.823 0.198 0.000 1.184 11 K N 3.677 124.266 120.400 0.314 0.000 2.156 11 K HA 0.758 5.076 4.320 -0.004 0.000 0.254 11 K C -2.821 173.974 176.600 0.326 0.000 0.950 11 K CA -2.317 54.126 56.287 0.261 0.000 0.849 11 K CB 1.657 34.245 32.500 0.146 0.000 1.100 11 K HN 0.314 nan 8.250 nan 0.000 0.434 12 P HA 0.076 nan 4.420 nan 0.000 0.265 12 P C 0.352 177.589 177.300 -0.105 0.000 1.193 12 P CA 0.621 63.630 63.100 -0.151 0.000 0.765 12 P CB 0.667 32.287 31.700 -0.133 0.000 0.823 13 G N 1.273 109.942 108.800 -0.219 0.000 2.199 13 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.254 13 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.254 13 G C 0.265 175.211 174.900 0.076 0.000 0.982 13 G CA 0.109 45.175 45.100 -0.057 0.000 0.632 13 G HN 0.650 nan 8.290 nan 0.000 0.529 14 E N 0.739 121.063 120.200 0.207 0.000 2.415 14 E HA 0.440 4.788 4.350 -0.004 0.000 0.262 14 E C 0.386 177.054 176.600 0.113 0.000 1.038 14 E CA -0.131 56.353 56.400 0.141 0.000 0.921 14 E CB 0.329 30.145 29.700 0.194 0.000 0.950 14 E HN 0.354 nan 8.360 nan 0.000 0.438 15 K N 3.356 123.669 120.400 -0.146 0.000 2.138 15 K HA 0.353 4.671 4.320 -0.004 0.000 0.263 15 K C -1.452 174.870 176.600 -0.463 0.000 0.965 15 K CA -0.509 55.724 56.287 -0.091 0.000 0.868 15 K CB 0.621 33.108 32.500 -0.021 0.000 1.083 15 K HN 0.322 nan 8.250 nan 0.000 0.443 16 F N 1.226 121.256 119.950 0.134 0.000 2.577 16 F HA 0.230 4.755 4.527 -0.004 0.000 0.318 16 F C 0.999 176.875 175.800 0.127 0.000 1.065 16 F CA -0.762 57.307 58.000 0.115 0.000 0.929 16 F CB 1.729 40.789 39.000 0.099 0.000 1.237 16 F HN 0.595 nan 8.300 nan 0.000 0.468 17 D N 0.229 120.794 120.400 0.276 0.000 2.144 17 D HA -0.029 4.608 4.640 -0.004 0.000 0.200 17 D C -0.047 176.411 176.300 0.263 0.000 0.978 17 D CA 1.445 55.583 54.000 0.230 0.000 0.833 17 D CB 0.548 41.463 40.800 0.192 0.000 0.961 17 D HN 0.126 nan 8.370 nan 0.000 0.470 18 V N 0.623 120.698 119.914 0.268 0.000 2.808 18 V HA 0.374 4.492 4.120 -0.004 0.000 0.308 18 V C -1.518 174.657 176.094 0.136 0.000 1.099 18 V CA -0.772 61.648 62.300 0.201 0.000 0.920 18 V CB 2.223 34.140 31.823 0.156 0.000 1.014 18 V HN -0.142 nan 8.190 nan 0.000 0.425 19 I N 7.093 127.712 120.570 0.082 0.000 2.378 19 I HA 0.499 4.666 4.170 -0.004 0.000 0.291 19 I C -0.481 175.611 176.117 -0.042 0.000 0.992 19 I CA -0.498 60.779 61.300 -0.038 0.000 1.154 19 I CB 1.849 39.838 38.000 -0.019 0.000 1.315 19 I HN 0.460 nan 8.210 nan 0.000 0.448 20 I N 6.762 127.280 120.570 -0.087 0.000 2.336 20 I HA 0.304 4.472 4.170 -0.004 0.000 0.292 20 I C -0.420 175.630 176.117 -0.112 0.000 0.991 20 I CA -0.760 60.492 61.300 -0.081 0.000 1.227 20 I CB 1.711 39.661 38.000 -0.084 0.000 1.366 20 I HN 0.178 nan 8.210 nan 0.000 0.466 21 V N 5.740 125.594 119.914 -0.101 0.000 2.370 21 V HA 0.872 4.990 4.120 -0.004 0.000 0.283 21 V C 0.446 176.448 176.094 -0.153 0.000 1.023 21 V CA -0.258 61.969 62.300 -0.121 0.000 0.857 21 V CB 0.637 32.398 31.823 -0.105 0.000 0.985 21 V HN 1.086 nan 8.190 nan 0.000 0.443 22 G N 3.745 112.446 108.800 -0.165 0.000 2.440 22 G HA2 0.184 4.142 3.960 -0.004 0.000 0.684 22 G HA3 0.184 4.142 3.960 -0.004 0.000 0.684 22 G C -1.077 173.690 174.900 -0.221 0.000 1.309 22 G CA -0.368 44.627 45.100 -0.176 0.000 0.931 22 G HN 0.965 nan 8.290 nan 0.000 0.612 23 L N 1.265 122.342 121.223 -0.243 0.000 3.443 23 L HA 0.609 4.947 4.340 -0.004 0.000 0.339 23 L C 1.108 177.746 176.870 -0.388 0.000 1.326 23 L CA 1.034 55.632 54.840 -0.403 0.000 0.920 23 L CB 0.297 42.189 42.059 -0.280 0.000 1.364 23 L HN 1.405 nan 8.230 nan 0.000 0.612 24 G N -0.630 108.039 108.800 -0.219 0.000 2.583 24 G HA2 0.441 4.399 3.960 -0.004 0.000 0.280 24 G HA3 0.441 4.399 3.960 -0.004 0.000 0.280 24 G C -1.896 173.056 174.900 0.087 0.000 1.376 24 G CA -0.857 44.236 45.100 -0.011 0.000 1.043 24 G HN 0.070 nan 8.290 nan 0.000 0.538 25 P HA -0.167 nan 4.420 nan 0.000 0.216 25 P C 2.119 179.462 177.300 0.071 0.000 1.157 25 P CA 2.512 65.749 63.100 0.230 0.000 0.880 25 P CB 0.097 31.918 31.700 0.201 0.000 0.791 26 A N -0.296 122.539 122.820 0.025 0.000 1.902 26 A HA -0.142 4.176 4.320 -0.004 0.000 0.217 26 A C 2.333 179.892 177.584 -0.041 0.000 1.181 26 A CA 2.263 54.295 52.037 -0.009 0.000 0.623 26 A CB -1.619 17.371 19.000 -0.016 0.000 0.818 26 A HN 0.206 nan 8.150 nan 0.000 0.443 27 A N -1.424 121.339 122.820 -0.095 0.000 1.898 27 A HA -0.038 4.280 4.320 -0.004 0.000 0.216 27 A C 2.079 179.581 177.584 -0.136 0.000 1.181 27 A CA 1.549 53.495 52.037 -0.153 0.000 0.620 27 A CB -0.809 18.036 19.000 -0.258 0.000 0.819 27 A HN 0.554 nan 8.150 nan 0.000 0.442 28 Y N 0.230 120.490 120.300 -0.066 0.000 2.181 28 Y HA -0.089 4.459 4.550 -0.004 0.000 0.288 28 Y C 2.795 178.606 175.900 -0.147 0.000 1.146 28 Y CA 0.887 58.925 58.100 -0.104 0.000 1.164 28 Y CB -1.079 37.291 38.460 -0.151 0.000 0.982 28 Y HN 0.312 nan 8.280 nan 0.000 0.515 29 G N -0.702 108.098 108.800 -0.001 0.000 2.422 29 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.218 29 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.218 29 G C 1.901 176.816 174.900 0.025 0.000 1.146 29 G CA 0.994 46.078 45.100 -0.026 0.000 0.769 29 G HN 0.478 nan 8.290 nan 0.000 0.547 30 A N 1.031 123.853 122.820 0.004 0.000 1.929 30 A HA 0.388 4.706 4.320 -0.004 0.000 0.216 30 A C 2.781 180.387 177.584 0.037 0.000 1.176 30 A CA 1.963 54.014 52.037 0.022 0.000 0.628 30 A CB -0.656 18.343 19.000 -0.001 0.000 0.816 30 A HN 0.703 nan 8.150 nan 0.000 0.444 31 A N -0.392 122.433 122.820 0.008 0.000 1.930 31 A HA -0.004 4.314 4.320 -0.004 0.000 0.217 31 A C 2.104 179.665 177.584 -0.038 0.000 1.175 31 A CA 1.654 53.692 52.037 0.002 0.000 0.627 31 A CB -0.590 18.417 19.000 0.011 0.000 0.815 31 A HN 0.644 nan 8.150 nan 0.000 0.443 32 L N -1.519 119.663 121.223 -0.069 0.000 1.989 32 L HA -0.155 4.182 4.340 -0.004 0.000 0.211 32 L C 2.287 178.933 176.870 -0.373 0.000 1.071 32 L CA 2.072 56.763 54.840 -0.248 0.000 0.749 32 L CB -0.910 40.964 42.059 -0.309 0.000 0.890 32 L HN 0.448 nan 8.230 nan 0.000 0.431 33 Y N -0.528 119.594 120.300 -0.296 0.000 2.200 33 Y HA -0.156 4.393 4.550 -0.002 0.000 0.290 33 Y C 2.792 178.511 175.900 -0.301 0.000 1.137 33 Y CA 1.598 59.464 58.100 -0.389 0.000 1.163 33 Y CB -0.704 37.603 38.460 -0.255 0.000 0.988 33 Y HN 0.203 nan 8.280 nan 0.000 0.518 34 S N -0.195 115.545 115.700 0.066 0.000 2.359 34 S HA -0.265 4.203 4.470 -0.004 0.000 0.224 34 S C 2.344 176.972 174.600 0.047 0.000 1.035 34 S CA 1.182 59.471 58.200 0.150 0.000 1.018 34 S CB -0.735 62.537 63.200 0.120 0.000 0.876 34 S HN 0.525 nan 8.310 nan 0.000 0.448 35 A N 1.678 124.455 122.820 -0.072 0.000 1.902 35 A HA -0.097 4.220 4.320 -0.004 0.000 0.217 35 A C 2.120 179.577 177.584 -0.212 0.000 1.181 35 A CA 1.328 53.311 52.037 -0.089 0.000 0.623 35 A CB -0.450 18.497 19.000 -0.089 0.000 0.818 35 A HN 0.423 nan 8.150 nan 0.000 0.443 36 R N -2.049 118.162 120.500 -0.482 0.000 2.189 36 R HA -0.067 4.270 4.340 -0.004 0.000 0.223 36 R C 1.137 177.219 176.300 -0.363 0.000 1.092 36 R CA 1.056 56.828 56.100 -0.547 0.000 0.989 36 R CB -0.273 29.534 30.300 -0.822 0.000 0.876 36 R HN 0.624 nan 8.270 nan 0.000 0.457 37 Y N -0.284 119.872 120.300 -0.240 0.000 2.578 37 Y HA 0.081 4.629 4.550 -0.004 0.000 0.297 37 Y C 0.734 176.588 175.900 -0.077 0.000 1.176 37 Y CA 0.065 57.991 58.100 -0.289 0.000 1.315 37 Y CB 0.178 38.383 38.460 -0.425 0.000 1.031 37 Y HN -0.062 nan 8.280 nan 0.000 0.524 38 M N -0.531 119.129 119.600 0.099 0.000 2.818 38 M HA -0.243 4.235 4.480 -0.004 0.000 0.204 38 M C -0.951 175.452 176.300 0.172 0.000 0.552 38 M CA 0.537 55.912 55.300 0.125 0.000 0.687 38 M CB -2.144 30.528 32.600 0.121 0.000 2.512 38 M HN 0.070 nan 8.290 nan 0.000 0.563 39 L N 0.372 121.716 121.223 0.201 0.000 2.331 39 L HA 0.246 4.584 4.340 -0.004 0.000 0.278 39 L C 1.157 178.136 176.870 0.183 0.000 1.106 39 L CA -0.129 54.837 54.840 0.210 0.000 0.824 39 L CB 0.972 43.176 42.059 0.241 0.000 1.142 39 L HN 0.129 nan 8.230 nan 0.000 0.443 40 K N 2.711 123.222 120.400 0.185 0.000 2.363 40 K HA 0.168 4.485 4.320 -0.004 0.000 0.289 40 K C -0.782 176.029 176.600 0.352 0.000 1.063 40 K CA -0.051 56.371 56.287 0.224 0.000 0.967 40 K CB 0.329 32.913 32.500 0.140 0.000 0.987 40 K HN 0.553 nan 8.250 nan 0.000 0.473 41 T N 4.736 119.475 114.554 0.308 0.000 2.856 41 T HA 0.425 4.773 4.350 -0.004 0.000 0.283 41 T C -1.194 173.514 174.700 0.013 0.000 1.008 41 T CA -0.746 61.464 62.100 0.183 0.000 0.997 41 T CB 1.225 70.152 68.868 0.098 0.000 0.992 41 T HN 0.491 nan 8.240 nan 0.000 0.454 42 L N 3.312 124.344 121.223 -0.319 0.000 2.386 42 L HA 0.805 5.142 4.340 -0.004 0.000 0.271 42 L C -1.383 175.260 176.870 -0.378 0.000 0.993 42 L CA -0.657 53.800 54.840 -0.638 0.000 0.819 42 L CB 1.909 43.032 42.059 -1.561 0.000 1.294 42 L HN 0.458 nan 8.230 nan 0.000 0.414 43 V N 6.100 125.835 119.914 -0.300 0.000 2.417 43 V HA 0.534 4.652 4.120 -0.004 0.000 0.291 43 V C -0.207 175.740 176.094 -0.244 0.000 1.024 43 V CA -0.331 61.835 62.300 -0.224 0.000 0.861 43 V CB 1.601 33.322 31.823 -0.170 0.000 0.985 43 V HN 0.610 nan 8.190 nan 0.000 0.436 44 I N 4.224 124.666 120.570 -0.213 0.000 2.411 44 I HA 0.755 4.922 4.170 -0.004 0.000 0.284 44 I C 0.422 176.457 176.117 -0.138 0.000 1.012 44 I CA -0.180 61.014 61.300 -0.177 0.000 1.119 44 I CB 1.852 39.760 38.000 -0.154 0.000 1.261 44 I HN 0.743 nan 8.210 nan 0.000 0.448 45 G N 3.557 112.283 108.800 -0.123 0.000 2.696 45 G HA2 0.329 4.287 3.960 -0.004 0.000 0.295 45 G HA3 0.329 4.287 3.960 -0.004 0.000 0.295 45 G C -0.139 174.711 174.900 -0.083 0.000 1.398 45 G CA -0.321 44.707 45.100 -0.119 0.000 0.920 45 G HN 0.654 nan 8.290 nan 0.000 0.492 46 E N -0.144 120.012 120.200 -0.073 0.000 2.060 46 E HA 0.035 4.383 4.350 -0.004 0.000 0.189 46 E C 0.259 176.839 176.600 -0.034 0.000 0.974 46 E CA 0.883 57.255 56.400 -0.045 0.000 0.808 46 E CB 0.396 30.072 29.700 -0.041 0.000 0.768 46 E HN 0.358 nan 8.360 nan 0.000 0.453 47 T N 3.354 117.885 114.554 -0.038 0.000 2.809 47 T HA 0.357 4.704 4.350 -0.004 0.000 0.296 47 T C -2.668 172.028 174.700 -0.008 0.000 1.015 47 T CA -1.496 60.594 62.100 -0.016 0.000 0.954 47 T CB 1.705 70.566 68.868 -0.011 0.000 0.950 47 T HN 0.016 nan 8.240 nan 0.000 0.450 48 P HA 0.293 nan 4.420 nan 0.000 0.266 48 P C 1.097 178.472 177.300 0.124 0.000 1.215 48 P CA 0.775 63.920 63.100 0.075 0.000 0.763 48 P CB 0.454 32.213 31.700 0.099 0.000 0.806 49 G N 2.552 111.481 108.800 0.215 0.000 2.217 49 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.246 49 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.246 49 G C 0.755 175.734 174.900 0.132 0.000 0.990 49 G CA 0.244 45.487 45.100 0.239 0.000 0.627 49 G HN 0.938 nan 8.290 nan 0.000 0.522 50 G N 0.176 109.013 108.800 0.061 0.000 2.596 50 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.295 50 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.295 50 G C 0.878 175.801 174.900 0.039 0.000 1.240 50 G CA 1.380 46.497 45.100 0.029 0.000 0.985 50 G HN 1.269 nan 8.290 nan 0.000 0.555 51 Q N -0.104 119.721 119.800 0.041 0.000 2.368 51 Q HA 0.066 4.404 4.340 -0.004 0.000 0.210 51 Q C 2.780 178.815 176.000 0.059 0.000 0.982 51 Q CA 1.204 57.041 55.803 0.055 0.000 0.884 51 Q CB -0.172 28.600 28.738 0.057 0.000 0.933 51 Q HN 0.559 nan 8.270 nan 0.000 0.460 52 L N 0.386 121.640 121.223 0.052 0.000 2.265 52 L HA -0.148 4.190 4.340 -0.004 0.000 0.215 52 L C 2.478 179.363 176.870 0.025 0.000 1.117 52 L CA 1.359 56.217 54.840 0.031 0.000 0.782 52 L CB -0.738 41.327 42.059 0.010 0.000 0.914 52 L HN 0.410 nan 8.230 nan 0.000 0.441 53 T N -3.830 110.744 114.554 0.034 0.000 2.977 53 T HA -0.163 4.185 4.350 -0.004 0.000 0.271 53 T C 1.315 176.037 174.700 0.038 0.000 1.105 53 T CA 0.994 63.111 62.100 0.027 0.000 1.116 53 T CB -0.144 68.739 68.868 0.025 0.000 0.878 53 T HN 0.451 nan 8.240 nan 0.000 0.509 54 E N 0.578 120.814 120.200 0.059 0.000 2.498 54 E HA 0.466 4.814 4.350 -0.004 0.000 0.203 54 E C 0.744 177.414 176.600 0.116 0.000 1.013 54 E CA -0.263 56.196 56.400 0.098 0.000 0.927 54 E CB 0.566 30.337 29.700 0.119 0.000 1.012 54 E HN 0.661 nan 8.360 nan 0.000 0.482 55 A N 0.702 123.569 122.820 0.077 0.000 2.264 55 A HA 0.645 4.963 4.320 -0.004 0.000 0.304 55 A C 0.727 178.331 177.584 0.034 0.000 1.100 55 A CA 0.021 52.097 52.037 0.065 0.000 0.839 55 A CB 0.962 19.989 19.000 0.045 0.000 1.121 55 A HN 0.183 nan 8.150 nan 0.000 0.496 56 G N -0.404 108.414 108.800 0.029 0.000 3.223 56 G HA2 0.420 4.378 3.960 -0.004 0.000 0.198 56 G HA3 0.420 4.378 3.960 -0.004 0.000 0.198 56 G C 0.139 175.035 174.900 -0.006 0.000 1.980 56 G CA -0.408 44.698 45.100 0.010 0.000 0.828 56 G HN 0.563 nan 8.290 nan 0.000 0.680 57 I N 1.417 121.982 120.570 -0.007 0.000 2.529 57 I HA 0.282 4.450 4.170 -0.004 0.000 0.284 57 I C -0.322 175.791 176.117 -0.007 0.000 1.082 57 I CA -0.010 61.280 61.300 -0.016 0.000 1.406 57 I CB 1.326 39.314 38.000 -0.020 0.000 1.405 57 I HN -0.148 nan 8.210 nan 0.000 0.548 58 V N 6.105 126.009 119.914 -0.017 0.000 2.384 58 V HA 0.243 4.361 4.120 -0.004 0.000 0.287 58 V C 0.071 176.176 176.094 0.020 0.000 1.020 58 V CA -0.300 62.000 62.300 0.000 0.000 0.850 58 V CB 1.678 33.484 31.823 -0.029 0.000 0.987 58 V HN 0.712 nan 8.190 nan 0.000 0.436 59 D N 2.199 122.620 120.400 0.036 0.000 2.620 59 D HA 0.128 4.765 4.640 -0.004 0.000 0.260 59 D C 0.540 176.876 176.300 0.060 0.000 1.367 59 D CA -0.037 53.989 54.000 0.043 0.000 0.805 59 D CB 0.518 41.331 40.800 0.021 0.000 1.096 59 D HN 0.699 nan 8.370 nan 0.000 0.488 60 D N -1.151 119.299 120.400 0.083 0.000 2.571 60 D HA 0.037 4.675 4.640 -0.004 0.000 0.239 60 D C -0.443 175.935 176.300 0.130 0.000 1.267 60 D CA -0.513 53.536 54.000 0.083 0.000 0.823 60 D CB -0.970 39.864 40.800 0.057 0.000 1.056 60 D HN 0.147 nan 8.370 nan 0.000 0.494 61 Y N 1.304 121.623 120.300 0.031 0.000 2.491 61 Y HA 0.382 4.930 4.550 -0.004 0.000 0.334 61 Y C -0.333 175.600 175.900 0.055 0.000 0.969 61 Y CA -1.539 56.596 58.100 0.058 0.000 1.241 61 Y CB 0.718 39.235 38.460 0.095 0.000 1.105 61 Y HN -0.070 nan 8.280 nan 0.000 0.503 62 L N 6.798 127.916 121.223 -0.174 0.000 2.601 62 L HA 0.245 4.583 4.340 -0.004 0.000 0.277 62 L C 1.085 177.924 176.870 -0.052 0.000 1.219 62 L CA 2.016 56.795 54.840 -0.100 0.000 0.915 62 L CB 0.096 42.077 42.059 -0.130 0.000 1.160 62 L HN 0.982 nan 8.230 nan 0.000 0.494 63 G N 3.734 112.552 108.800 0.030 0.000 2.234 63 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.235 63 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.235 63 G C 0.152 175.120 174.900 0.112 0.000 0.997 63 G CA 0.112 45.249 45.100 0.063 0.000 0.623 63 G HN 0.557 nan 8.290 nan 0.000 0.514 64 L N 2.093 123.422 121.223 0.175 0.000 2.335 64 L HA 0.515 4.853 4.340 -0.004 0.000 0.268 64 L C 0.337 177.262 176.870 0.091 0.000 1.037 64 L CA -0.715 54.211 54.840 0.143 0.000 0.895 64 L CB 0.999 43.170 42.059 0.187 0.000 1.266 64 L HN 0.113 nan 8.230 nan 0.000 0.439 65 I N 3.389 123.991 120.570 0.052 0.000 2.396 65 I HA 0.029 4.197 4.170 -0.004 0.000 0.289 65 I C 0.625 176.751 176.117 0.016 0.000 1.056 65 I CA -0.194 61.127 61.300 0.034 0.000 1.365 65 I CB 0.390 38.405 38.000 0.024 0.000 1.407 65 I HN 0.658 nan 8.210 nan 0.000 0.509 66 E N 4.152 124.360 120.200 0.014 0.000 2.228 66 E HA -0.237 4.111 4.350 -0.004 0.000 0.213 66 E C -0.289 176.301 176.600 -0.016 0.000 1.282 66 E CA 0.243 56.642 56.400 -0.002 0.000 0.707 66 E CB -0.842 28.854 29.700 -0.007 0.000 1.150 66 E HN 0.509 nan 8.360 nan 0.000 0.362 67 I N 1.105 121.662 120.570 -0.022 0.000 2.396 67 I HA 0.030 4.198 4.170 -0.004 0.000 0.292 67 I C 0.757 176.834 176.117 -0.067 0.000 0.999 67 I CA -0.668 60.601 61.300 -0.051 0.000 1.310 67 I CB 0.607 38.562 38.000 -0.073 0.000 1.404 67 I HN 0.029 nan 8.210 nan 0.000 0.496 68 Q N 5.251 125.010 119.800 -0.069 0.000 2.330 68 Q HA 0.053 4.391 4.340 -0.004 0.000 0.279 68 Q C 0.963 176.902 176.000 -0.102 0.000 1.024 68 Q CA 0.480 56.242 55.803 -0.068 0.000 0.900 68 Q CB 1.279 29.982 28.738 -0.059 0.000 1.221 68 Q HN 0.881 nan 8.270 nan 0.000 0.396 69 A N 2.800 125.567 122.820 -0.088 0.000 1.978 69 A HA -0.236 4.082 4.320 -0.004 0.000 0.220 69 A C 2.074 179.576 177.584 -0.137 0.000 1.170 69 A CA 2.148 54.114 52.037 -0.118 0.000 0.636 69 A CB -0.425 18.536 19.000 -0.065 0.000 0.810 69 A HN 0.810 nan 8.150 nan 0.000 0.448 70 S N -0.036 115.608 115.700 -0.094 0.000 2.402 70 S HA -0.156 4.312 4.470 -0.004 0.000 0.229 70 S C 1.345 175.874 174.600 -0.118 0.000 1.021 70 S CA 1.296 59.445 58.200 -0.085 0.000 0.974 70 S CB -0.409 62.760 63.200 -0.052 0.000 0.800 70 S HN 0.541 nan 8.310 nan 0.000 0.484 71 D N 1.204 121.526 120.400 -0.130 0.000 2.183 71 D HA 0.021 4.659 4.640 -0.004 0.000 0.203 71 D C 1.807 177.963 176.300 -0.241 0.000 0.969 71 D CA 0.925 54.838 54.000 -0.145 0.000 0.842 71 D CB -0.309 40.425 40.800 -0.111 0.000 0.957 71 D HN 0.484 nan 8.370 nan 0.000 0.484 72 M N 0.317 119.713 119.600 -0.339 0.000 2.132 72 M HA -0.121 4.357 4.480 -0.004 0.000 0.263 72 M C 1.976 177.802 176.300 -0.790 0.000 1.065 72 M CA 1.262 56.167 55.300 -0.658 0.000 1.122 72 M CB 0.027 32.193 32.600 -0.723 0.000 1.365 72 M HN -0.112 nan 8.290 nan 0.000 0.411 73 I N 0.403 120.693 120.570 -0.466 0.000 2.208 73 I HA -0.337 3.831 4.170 -0.004 0.000 0.245 73 I C 2.270 178.245 176.117 -0.238 0.000 1.097 73 I CA 1.506 62.629 61.300 -0.295 0.000 1.363 73 I CB -0.490 37.454 38.000 -0.094 0.000 1.051 73 I HN 0.325 nan 8.210 nan 0.000 0.413 74 K N 0.095 120.386 120.400 -0.181 0.000 2.057 74 K HA -0.149 4.169 4.320 -0.004 0.000 0.207 74 K C 2.112 178.649 176.600 -0.106 0.000 1.049 74 K CA 1.182 57.403 56.287 -0.109 0.000 0.931 74 K CB -0.265 32.185 32.500 -0.084 0.000 0.714 74 K HN 0.157 nan 8.250 nan 0.000 0.440 75 V N 0.688 120.516 119.914 -0.143 0.000 2.591 75 V HA -0.161 3.956 4.120 -0.004 0.000 0.249 75 V C 1.716 177.846 176.094 0.059 0.000 1.053 75 V CA 1.318 63.582 62.300 -0.059 0.000 1.068 75 V CB -0.366 31.418 31.823 -0.065 0.000 0.689 75 V HN 0.162 nan 8.190 nan 0.000 0.462 76 F N 0.969 120.748 119.950 -0.286 0.000 2.134 76 F HA -0.144 4.380 4.527 -0.004 0.000 0.299 76 F C 2.486 177.988 175.800 -0.496 0.000 1.097 76 F CA 1.577 59.301 58.000 -0.460 0.000 1.264 76 F CB -1.500 36.970 39.000 -0.883 0.000 1.001 76 F HN 0.347 nan 8.300 nan 0.000 0.479 77 N N 0.885 119.412 118.700 -0.288 0.000 2.120 77 N HA -0.193 4.545 4.740 -0.004 0.000 0.188 77 N C 1.747 177.299 175.510 0.070 0.000 1.024 77 N CA 1.167 54.201 53.050 -0.026 0.000 0.852 77 N CB -0.034 38.491 38.487 0.063 0.000 1.003 77 N HN 0.286 nan 8.380 nan 0.000 0.424 78 K N -0.478 119.947 120.400 0.042 0.000 2.097 78 K HA -0.165 4.153 4.320 -0.004 0.000 0.206 78 K C 2.049 178.716 176.600 0.113 0.000 1.049 78 K CA 1.105 57.422 56.287 0.050 0.000 0.933 78 K CB -0.267 32.234 32.500 0.003 0.000 0.717 78 K HN 0.403 nan 8.250 nan 0.000 0.442 79 H N 0.615 119.711 119.070 0.043 0.000 2.357 79 H HA -0.076 4.478 4.556 -0.003 0.000 0.301 79 H C 2.147 177.570 175.328 0.159 0.000 1.082 79 H CA 1.515 57.614 56.048 0.085 0.000 1.342 79 H CB 0.136 29.942 29.762 0.073 0.000 1.389 79 H HN 0.254 nan 8.280 nan 0.000 0.511 80 I N -1.172 119.563 120.570 0.274 0.000 2.617 80 I HA -0.074 4.094 4.170 -0.004 0.000 0.256 80 I C 1.449 177.704 176.117 0.230 0.000 1.167 80 I CA 1.033 62.481 61.300 0.248 0.000 1.469 80 I CB -0.028 38.101 38.000 0.215 0.000 1.098 80 I HN 0.060 nan 8.210 nan 0.000 0.436 81 E N 1.899 122.200 120.200 0.168 0.000 2.347 81 E HA -0.173 4.175 4.350 -0.004 0.000 0.196 81 E C 1.914 178.545 176.600 0.052 0.000 1.008 81 E CA 0.672 57.136 56.400 0.105 0.000 0.852 81 E CB -0.245 29.501 29.700 0.078 0.000 0.783 81 E HN 0.631 nan 8.360 nan 0.000 0.505 82 K N 0.123 120.540 120.400 0.028 0.000 2.152 82 K HA -0.155 4.163 4.320 -0.004 0.000 0.206 82 K C 0.837 177.246 176.600 -0.319 0.000 1.048 82 K CA 1.053 57.245 56.287 -0.158 0.000 0.933 82 K CB -0.031 32.338 32.500 -0.219 0.000 0.721 82 K HN 0.112 nan 8.250 nan 0.000 0.447 83 Y N 1.178 121.505 120.300 0.045 0.000 2.493 83 Y HA 0.154 4.702 4.550 -0.003 0.000 0.275 83 Y C -0.317 175.604 175.900 0.036 0.000 1.183 83 Y CA 0.084 58.202 58.100 0.029 0.000 1.258 83 Y CB 0.288 38.754 38.460 0.010 0.000 1.108 83 Y HN 0.149 nan 8.280 nan 0.000 0.521 84 E N -1.074 119.189 120.200 0.105 0.000 2.586 84 E HA -0.184 4.164 4.350 -0.004 0.000 0.259 84 E C -0.666 175.997 176.600 0.106 0.000 1.107 84 E CA 0.161 56.613 56.400 0.086 0.000 0.754 84 E CB -1.783 27.958 29.700 0.068 0.000 1.335 84 E HN 0.064 nan 8.360 nan 0.000 0.411 85 V N 2.063 122.048 119.914 0.118 0.000 2.479 85 V HA 0.138 4.256 4.120 -0.004 0.000 0.281 85 V C -1.177 174.947 176.094 0.049 0.000 1.031 85 V CA -0.836 61.517 62.300 0.090 0.000 1.038 85 V CB 0.311 32.184 31.823 0.083 0.000 0.981 85 V HN 0.083 nan 8.190 nan 0.000 0.478 86 P HA 0.222 nan 4.420 nan 0.000 0.276 86 P C -0.883 176.367 177.300 -0.084 0.000 1.230 86 P CA -0.036 63.055 63.100 -0.014 0.000 0.776 86 P CB 1.342 33.041 31.700 -0.001 0.000 0.888 87 V N 4.917 124.791 119.914 -0.065 0.000 2.483 87 V HA 0.341 4.459 4.120 -0.004 0.000 0.297 87 V C 0.296 176.334 176.094 -0.094 0.000 1.027 87 V CA -0.625 61.623 62.300 -0.088 0.000 0.855 87 V CB 1.680 33.484 31.823 -0.031 0.000 0.995 87 V HN 0.402 nan 8.190 nan 0.000 0.424 88 L N 5.523 126.662 121.223 -0.141 0.000 2.307 88 L HA 0.569 4.907 4.340 -0.004 0.000 0.284 88 L C -0.565 176.258 176.870 -0.078 0.000 1.023 88 L CA -0.590 54.184 54.840 -0.110 0.000 0.810 88 L CB 1.812 43.767 42.059 -0.173 0.000 1.231 88 L HN 0.441 nan 8.230 nan 0.000 0.423 89 L N 3.745 124.944 121.223 -0.039 0.000 2.270 89 L HA 0.447 4.785 4.340 -0.004 0.000 0.286 89 L C -0.732 176.130 176.870 -0.013 0.000 1.059 89 L CA 0.091 54.914 54.840 -0.028 0.000 0.839 89 L CB 0.537 42.589 42.059 -0.011 0.000 1.221 89 L HN 0.595 nan 8.230 nan 0.000 0.431 90 D N 2.395 122.784 120.400 -0.018 0.000 2.725 90 D HA 0.438 5.076 4.640 -0.004 0.000 0.292 90 D C -1.111 175.188 176.300 -0.002 0.000 1.288 90 D CA -0.441 53.562 54.000 0.005 0.000 0.784 90 D CB 1.728 42.550 40.800 0.036 0.000 1.308 90 D HN 0.139 nan 8.370 nan 0.000 0.429 91 I N 1.212 121.793 120.570 0.018 0.000 2.359 91 I HA 0.332 4.500 4.170 -0.004 0.000 0.294 91 I C 0.013 176.165 176.117 0.059 0.000 0.987 91 I CA -0.954 60.358 61.300 0.021 0.000 1.225 91 I CB 1.744 39.760 38.000 0.028 0.000 1.366 91 I HN 0.082 nan 8.210 nan 0.000 0.466 92 V N 7.054 127.009 119.914 0.068 0.000 2.461 92 V HA 0.108 4.226 4.120 -0.004 0.000 0.275 92 V C 0.870 177.107 176.094 0.238 0.000 1.047 92 V CA 0.078 62.464 62.300 0.144 0.000 0.955 92 V CB 1.089 33.002 31.823 0.151 0.000 0.988 92 V HN 0.818 nan 8.190 nan 0.000 0.471 93 E N 2.803 123.113 120.200 0.184 0.000 2.201 93 E HA 0.131 4.479 4.350 -0.004 0.000 0.193 93 E C 0.326 176.967 176.600 0.067 0.000 0.957 93 E CA 0.233 56.723 56.400 0.150 0.000 0.858 93 E CB 0.578 30.326 29.700 0.080 0.000 0.816 93 E HN 0.461 nan 8.360 nan 0.000 0.475 94 K N 0.467 120.897 120.400 0.050 0.000 2.532 94 K HA 0.446 4.763 4.320 -0.004 0.000 0.265 94 K C -1.959 174.647 176.600 0.010 0.000 0.948 94 K CA -0.375 55.885 56.287 -0.046 0.000 0.842 94 K CB 1.568 34.052 32.500 -0.028 0.000 1.392 94 K HN -0.115 nan 8.250 nan 0.000 0.436 95 I N 2.526 123.075 120.570 -0.035 0.000 2.448 95 I HA 0.313 4.481 4.170 -0.004 0.000 0.281 95 I C -0.711 175.453 176.117 0.079 0.000 1.027 95 I CA -0.597 60.731 61.300 0.046 0.000 1.111 95 I CB 1.857 39.857 38.000 0.001 0.000 1.236 95 I HN 0.561 nan 8.210 nan 0.000 0.452 96 E N 5.836 126.118 120.200 0.137 0.000 2.191 96 E HA 0.386 4.733 4.350 -0.004 0.000 0.274 96 E C -1.051 175.650 176.600 0.169 0.000 0.948 96 E CA -0.528 55.941 56.400 0.115 0.000 0.802 96 E CB 1.873 31.608 29.700 0.059 0.000 1.137 96 E HN 0.611 nan 8.360 nan 0.000 0.397 102 F N 0.370 120.373 119.950 0.089 0.000 2.425 102 F HA 0.544 5.068 4.527 -0.004 0.000 0.331 102 F C -0.063 175.790 175.800 0.089 0.000 1.085 102 F CA -0.753 57.292 58.000 0.076 0.000 1.028 102 F CB 2.041 41.089 39.000 0.080 0.000 1.177 102 F HN 0.229 nan 8.300 nan 0.000 0.487 103 V N 3.592 123.663 119.914 0.263 0.000 2.409 103 V HA 0.395 4.513 4.120 -0.004 0.000 0.291 103 V C -0.637 175.573 176.094 0.193 0.000 1.020 103 V CA -0.821 61.591 62.300 0.186 0.000 0.848 103 V CB 1.557 33.441 31.823 0.101 0.000 0.990 103 V HN 0.482 nan 8.190 nan 0.000 0.430 104 V N 5.940 125.981 119.914 0.212 0.000 2.350 104 V HA 0.398 4.515 4.120 -0.004 0.000 0.276 104 V C 0.124 176.334 176.094 0.192 0.000 1.028 104 V CA -0.781 61.639 62.300 0.200 0.000 0.860 104 V CB 1.214 33.170 31.823 0.221 0.000 0.990 104 V HN 0.796 nan 8.190 nan 0.000 0.453 105 K N 3.394 123.875 120.400 0.136 0.000 2.213 105 K HA 0.594 4.912 4.320 -0.004 0.000 0.270 105 K C 0.240 176.914 176.600 0.124 0.000 1.002 105 K CA -0.458 55.889 56.287 0.100 0.000 0.868 105 K CB 1.859 34.392 32.500 0.054 0.000 1.093 105 K HN 0.806 nan 8.250 nan 0.000 0.454 106 T N -1.612 113.023 114.554 0.135 0.000 2.948 106 T HA 0.233 4.581 4.350 -0.004 0.000 0.285 106 T C 1.051 175.805 174.700 0.090 0.000 1.019 106 T CA -0.842 61.340 62.100 0.137 0.000 1.013 106 T CB 1.792 70.780 68.868 0.201 0.000 1.117 106 T HN 0.602 nan 8.240 nan 0.000 0.533 107 K N -0.183 120.264 120.400 0.079 0.000 2.116 107 K HA 0.076 4.394 4.320 -0.004 0.000 0.203 107 K C 1.528 178.159 176.600 0.052 0.000 1.052 107 K CA 0.738 57.059 56.287 0.057 0.000 0.952 107 K CB 0.093 32.623 32.500 0.049 0.000 0.729 107 K HN 0.650 nan 8.250 nan 0.000 0.446 108 R N -1.152 119.388 120.500 0.065 0.000 2.538 108 R HA 0.188 4.526 4.340 -0.004 0.000 0.372 108 R C 0.502 176.851 176.300 0.081 0.000 0.950 108 R CA -0.213 55.923 56.100 0.060 0.000 1.168 108 R CB 0.842 31.172 30.300 0.049 0.000 1.542 108 R HN -0.105 nan 8.270 nan 0.000 0.536 109 K N 0.482 120.957 120.400 0.124 0.000 2.438 109 K HA 0.307 4.625 4.320 -0.004 0.000 0.206 109 K C 0.651 177.343 176.600 0.154 0.000 1.081 109 K CA 0.686 57.090 56.287 0.195 0.000 1.053 109 K CB 1.854 34.540 32.500 0.310 0.000 0.908 109 K HN 0.296 nan 8.250 nan 0.000 0.556 110 G N 2.595 111.408 108.800 0.023 0.000 2.500 110 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.209 110 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.209 110 G C -1.244 173.461 174.900 -0.326 0.000 1.283 110 G CA -0.460 44.534 45.100 -0.177 0.000 0.960 110 G HN 0.211 nan 8.290 nan 0.000 0.528 111 E N -1.112 118.762 120.200 -0.543 0.000 2.244 111 E HA 0.795 5.142 4.350 -0.004 0.000 0.266 111 E C -1.291 174.813 176.600 -0.828 0.000 0.914 111 E CA -1.046 55.096 56.400 -0.430 0.000 0.794 111 E CB 1.980 31.590 29.700 -0.150 0.000 1.210 111 E HN 0.474 nan 8.360 nan 0.000 0.414 112 F N 0.191 120.214 119.950 0.122 0.000 2.603 112 F HA 0.487 5.012 4.527 -0.004 0.000 0.317 112 F C 0.084 176.004 175.800 0.199 0.000 1.066 112 F CA -1.056 57.058 58.000 0.190 0.000 0.941 112 F CB 2.209 41.335 39.000 0.211 0.000 1.291 112 F HN 0.243 nan 8.300 nan 0.000 0.472 113 K N 1.202 121.843 120.400 0.402 0.000 2.156 113 K HA 0.931 5.249 4.320 -0.004 0.000 0.250 113 K C -1.121 175.698 176.600 0.366 0.000 0.955 113 K CA -1.010 55.455 56.287 0.297 0.000 0.855 113 K CB 2.203 34.809 32.500 0.178 0.000 1.101 113 K HN 0.729 nan 8.250 nan 0.000 0.434 114 A N 1.190 124.213 122.820 0.337 0.000 2.574 114 A HA 0.291 4.609 4.320 -0.004 0.000 0.297 114 A C -0.674 177.142 177.584 0.387 0.000 1.062 114 A CA -0.664 51.592 52.037 0.366 0.000 0.686 114 A CB 1.216 20.430 19.000 0.357 0.000 1.285 114 A HN 0.715 nan 8.150 nan 0.000 0.403 115 D N 0.530 121.138 120.400 0.346 0.000 2.289 115 D HA 0.099 4.737 4.640 -0.004 0.000 0.207 115 D C 0.786 177.428 176.300 0.571 0.000 0.966 115 D CA 1.981 56.204 54.000 0.371 0.000 0.868 115 D CB 0.326 41.288 40.800 0.270 0.000 0.943 115 D HN 0.722 nan 8.370 nan 0.000 0.514 116 S N -1.184 114.795 115.700 0.465 0.000 2.570 116 S HA 0.645 5.113 4.470 -0.004 0.000 0.270 116 S C -0.952 173.720 174.600 0.120 0.000 1.149 116 S CA -0.877 57.524 58.200 0.335 0.000 0.837 116 S CB 2.515 65.945 63.200 0.382 0.000 1.124 116 S HN -0.193 nan 8.310 nan 0.000 0.465 117 V N 1.552 121.415 119.914 -0.085 0.000 2.709 117 V HA 0.576 4.694 4.120 -0.004 0.000 0.308 117 V C -0.968 175.130 176.094 0.008 0.000 1.062 117 V CA -0.649 61.582 62.300 -0.115 0.000 0.901 117 V CB 1.705 33.315 31.823 -0.355 0.000 1.003 117 V HN 0.928 nan 8.190 nan 0.000 0.425 118 I N 4.930 125.520 120.570 0.034 0.000 2.389 118 I HA 0.441 4.609 4.170 -0.004 0.000 0.288 118 I C -0.759 175.355 176.117 -0.006 0.000 0.999 118 I CA -0.457 60.883 61.300 0.066 0.000 1.129 118 I CB 1.733 39.772 38.000 0.066 0.000 1.288 118 I HN 0.336 nan 8.210 nan 0.000 0.444 119 L N 6.109 127.324 121.223 -0.012 0.000 2.257 119 L HA 0.490 4.828 4.340 -0.004 0.000 0.290 119 L C 0.777 177.612 176.870 -0.058 0.000 1.044 119 L CA -0.237 54.572 54.840 -0.051 0.000 0.810 119 L CB 1.100 43.139 42.059 -0.033 0.000 1.193 119 L HN 0.781 nan 8.230 nan 0.000 0.425 120 G N 3.975 112.720 108.800 -0.092 0.000 4.975 120 G HA2 0.302 4.260 3.960 -0.004 0.000 0.312 120 G HA3 0.302 4.260 3.960 -0.004 0.000 0.312 120 G C 0.790 175.619 174.900 -0.118 0.000 1.425 120 G CA -0.248 44.801 45.100 -0.085 0.000 1.076 120 G HN 0.785 nan 8.290 nan 0.000 0.586 121 I N -1.893 118.588 120.570 -0.149 0.000 3.684 121 I HA 0.396 4.563 4.170 -0.004 0.000 0.304 121 I C 1.206 177.241 176.117 -0.138 0.000 1.278 121 I CA 0.208 61.389 61.300 -0.199 0.000 1.272 121 I CB -0.245 37.535 38.000 -0.366 0.000 1.029 121 I HN 0.325 nan 8.210 nan 0.000 0.458 122 G N 2.056 110.805 108.800 -0.085 0.000 2.601 122 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.261 122 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.261 122 G C -0.206 174.668 174.900 -0.042 0.000 1.289 122 G CA 0.615 45.683 45.100 -0.052 0.000 0.920 122 G HN 1.088 nan 8.290 nan 0.000 0.571 123 V N -3.856 116.049 119.914 -0.015 0.000 3.007 123 V HA 0.891 5.009 4.120 -0.004 0.000 0.311 123 V C -0.266 175.906 176.094 0.129 0.000 1.120 123 V CA -1.173 61.150 62.300 0.038 0.000 0.980 123 V CB 1.970 33.845 31.823 0.086 0.000 1.033 123 V HN 0.940 nan 8.190 nan 0.000 0.429 124 K N 1.711 122.198 120.400 0.145 0.000 2.185 124 K HA 0.542 4.860 4.320 -0.004 0.000 0.269 124 K C -0.183 176.533 176.600 0.192 0.000 0.987 124 K CA -0.657 55.712 56.287 0.136 0.000 0.865 124 K CB 1.851 34.372 32.500 0.035 0.000 1.090 124 K HN 0.781 nan 8.250 nan 0.000 0.450 125 R N 2.695 123.255 120.500 0.101 0.000 2.489 125 R HA 0.029 4.367 4.340 -0.004 0.000 0.287 125 R C -0.436 175.705 176.300 -0.266 0.000 1.053 125 R CA 0.053 55.977 56.100 -0.293 0.000 1.036 125 R CB 0.503 30.613 30.300 -0.317 0.000 0.966 125 R HN 0.499 nan 8.270 nan 0.000 0.432 126 R N 3.682 123.985 120.500 -0.329 0.000 2.438 126 R HA 0.090 4.428 4.340 -0.004 0.000 0.287 126 R C -0.277 175.921 176.300 -0.170 0.000 1.077 126 R CA 0.001 55.996 56.100 -0.174 0.000 1.034 126 R CB 0.804 31.028 30.300 -0.127 0.000 0.993 126 R HN 0.454 nan 8.270 nan 0.000 0.459 127 K N 2.508 122.844 120.400 -0.107 0.000 2.183 127 K HA 0.083 4.401 4.320 -0.004 0.000 0.274 127 K C 0.578 177.157 176.600 -0.034 0.000 1.009 127 K CA -0.423 55.815 56.287 -0.082 0.000 0.888 127 K CB 1.375 33.834 32.500 -0.067 0.000 1.078 127 K HN 0.271 nan 8.250 nan 0.000 0.459 128 L N 2.433 123.654 121.223 -0.004 0.000 2.202 128 L HA 0.168 4.505 4.340 -0.004 0.000 0.205 128 L C 0.818 177.702 176.870 0.023 0.000 1.083 128 L CA 1.569 56.421 54.840 0.021 0.000 0.790 128 L CB -0.259 41.829 42.059 0.049 0.000 0.942 128 L HN 1.007 nan 8.230 nan 0.000 0.452 129 G N 0.642 109.459 108.800 0.028 0.000 2.298 129 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.287 129 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.287 129 G C 0.136 175.055 174.900 0.032 0.000 1.075 129 G CA 0.375 45.491 45.100 0.026 0.000 0.960 129 G HN 0.859 nan 8.290 nan 0.000 0.502 130 V N -2.050 117.892 119.914 0.045 0.000 2.567 130 V HA 0.828 4.946 4.120 -0.004 0.000 0.289 130 V C -1.559 174.565 176.094 0.049 0.000 1.049 130 V CA -2.735 59.590 62.300 0.042 0.000 0.969 130 V CB 1.574 33.423 31.823 0.043 0.000 0.995 130 V HN 0.106 nan 8.190 nan 0.000 0.471 131 P HA 0.401 nan 4.420 nan 0.000 0.267 131 P C 0.924 178.277 177.300 0.087 0.000 1.205 131 P CA 1.489 64.620 63.100 0.052 0.000 0.765 131 P CB 0.902 32.627 31.700 0.041 0.000 0.828 132 G N 2.283 111.146 108.800 0.105 0.000 2.238 132 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.217 132 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.217 132 G C 1.140 176.169 174.900 0.215 0.000 0.996 132 G CA 0.314 45.541 45.100 0.212 0.000 0.632 132 G HN 0.529 nan 8.290 nan 0.000 0.503 133 E N 0.375 120.653 120.200 0.130 0.000 2.058 133 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 133 E C 2.420 179.084 176.600 0.106 0.000 0.997 133 E CA 1.892 58.366 56.400 0.124 0.000 0.801 133 E CB -0.116 29.658 29.700 0.123 0.000 0.746 133 E HN 0.745 nan 8.360 nan 0.000 0.450 134 Q N -0.020 119.815 119.800 0.057 0.000 2.096 134 Q HA -0.146 4.192 4.340 -0.004 0.000 0.197 134 Q C 2.189 178.157 176.000 -0.054 0.000 0.964 134 Q CA 1.063 56.877 55.803 0.019 0.000 0.838 134 Q CB -0.159 28.579 28.738 0.000 0.000 0.906 134 Q HN 0.324 nan 8.270 nan 0.000 0.444 135 E N 0.482 120.603 120.200 -0.132 0.000 2.130 135 E HA -0.181 4.167 4.350 -0.004 0.000 0.196 135 E C 0.459 176.719 176.600 -0.567 0.000 0.998 135 E CA 0.935 57.112 56.400 -0.372 0.000 0.806 135 E CB 0.099 29.494 29.700 -0.509 0.000 0.738 135 E HN 0.275 nan 8.360 nan 0.000 0.459 136 F N 0.279 120.222 119.950 -0.011 0.000 2.668 136 F HA 0.363 4.887 4.527 -0.004 0.000 0.297 136 F C 0.402 176.182 175.800 -0.034 0.000 1.124 136 F CA -0.243 57.743 58.000 -0.024 0.000 1.353 136 F CB 0.267 39.245 39.000 -0.037 0.000 0.992 136 F HN -0.064 nan 8.300 nan 0.000 0.524 137 A N 0.106 122.962 122.820 0.060 0.000 2.520 137 A HA 0.417 4.735 4.320 -0.004 0.000 0.245 137 A C 1.618 179.228 177.584 0.043 0.000 1.072 137 A CA 0.685 52.755 52.037 0.055 0.000 0.761 137 A CB -0.562 18.475 19.000 0.062 0.000 1.004 137 A HN 0.985 nan 8.150 nan 0.000 0.499 138 G N 2.153 110.973 108.800 0.032 0.000 2.175 138 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.265 138 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.265 138 G C 0.538 175.465 174.900 0.046 0.000 0.979 138 G CA 0.788 45.906 45.100 0.030 0.000 0.663 138 G HN 0.981 nan 8.290 nan 0.000 0.533 139 R N -0.722 119.831 120.500 0.087 0.000 2.727 139 R HA 0.494 4.832 4.340 -0.004 0.000 0.410 139 R C 1.322 177.701 176.300 0.130 0.000 1.101 139 R CA 0.296 56.479 56.100 0.137 0.000 1.045 139 R CB 0.648 31.096 30.300 0.246 0.000 1.380 139 R HN 1.133 nan 8.270 nan 0.000 0.587 140 G N 0.853 109.697 108.800 0.073 0.000 2.318 140 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.172 140 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.172 140 G C 0.014 174.823 174.900 -0.152 0.000 1.002 140 G CA -0.714 44.412 45.100 0.043 0.000 0.697 140 G HN 0.187 nan 8.290 nan 0.000 0.483 141 I N 1.941 122.403 120.570 -0.180 0.000 2.359 141 I HA 0.637 4.805 4.170 -0.004 0.000 0.294 141 I C 0.139 175.939 176.117 -0.528 0.000 0.987 141 I CA -0.690 60.381 61.300 -0.382 0.000 1.225 141 I CB 1.918 39.744 38.000 -0.291 0.000 1.366 141 I HN 0.119 nan 8.210 nan 0.000 0.466 142 S N 4.359 119.585 115.700 -0.791 0.000 2.548 142 S HA 0.509 4.977 4.470 -0.004 0.000 0.286 142 S C -0.596 173.633 174.600 -0.619 0.000 1.098 142 S CA -0.392 57.406 58.200 -0.669 0.000 0.930 142 S CB 0.926 63.687 63.200 -0.732 0.000 1.070 142 S HN 0.449 nan 8.310 nan 0.000 0.480 143 Y N 1.484 121.780 120.300 -0.007 0.000 2.636 143 Y HA 0.441 4.988 4.550 -0.004 0.000 0.260 143 Y C 0.545 176.542 175.900 0.162 0.000 1.177 143 Y CA -0.643 57.496 58.100 0.065 0.000 1.209 143 Y CB 0.761 39.257 38.460 0.060 0.000 1.166 143 Y HN 0.595 nan 8.280 nan 0.000 0.531 144 C N -0.146 119.315 119.300 0.270 0.000 3.171 144 C HA 0.383 4.840 4.460 -0.004 0.000 0.336 144 C C 1.333 176.500 174.990 0.295 0.000 1.035 144 C CA -0.317 58.861 59.018 0.265 0.000 1.361 144 C CB -0.738 27.127 27.740 0.208 0.000 1.804 144 C HN 0.466 nan 8.230 nan 0.000 0.535 145 S N 1.804 117.666 115.700 0.269 0.000 2.356 145 S HA -0.178 4.290 4.470 -0.004 0.000 0.223 145 S C 2.052 176.647 174.600 -0.009 0.000 1.032 145 S CA 2.049 60.275 58.200 0.044 0.000 1.005 145 S CB -0.164 62.930 63.200 -0.177 0.000 0.867 145 S HN 1.189 nan 8.310 nan 0.000 0.449 146 V N 0.547 120.475 119.914 0.022 0.000 2.407 146 V HA -0.045 4.073 4.120 -0.004 0.000 0.248 146 V C 2.213 178.322 176.094 0.026 0.000 1.055 146 V CA 1.589 63.899 62.300 0.018 0.000 1.049 146 V CB -1.374 30.472 31.823 0.038 0.000 0.662 146 V HN 0.418 nan 8.190 nan 0.000 0.455 147 A N 0.199 123.053 122.820 0.057 0.000 1.930 147 A HA -0.057 4.261 4.320 -0.004 0.000 0.215 147 A C 1.792 179.417 177.584 0.068 0.000 1.176 147 A CA 1.542 53.612 52.037 0.055 0.000 0.632 147 A CB -0.504 18.535 19.000 0.064 0.000 0.819 147 A HN 0.565 nan 8.150 nan 0.000 0.445 148 D N -0.550 119.943 120.400 0.155 0.000 2.360 148 D HA 0.312 4.949 4.640 -0.004 0.000 0.210 148 D C 1.882 178.343 176.300 0.267 0.000 1.047 148 D CA 0.762 54.911 54.000 0.249 0.000 0.854 148 D CB 0.038 41.087 40.800 0.414 0.000 0.936 148 D HN 0.352 nan 8.370 nan 0.000 0.514 149 A N 1.869 124.700 122.820 0.019 0.000 1.917 149 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 149 A C -0.268 176.996 177.584 -0.535 0.000 1.182 149 A CA 1.310 53.220 52.037 -0.211 0.000 0.633 149 A CB -1.428 17.392 19.000 -0.301 0.000 0.819 149 A HN 0.171 nan 8.150 nan 0.000 0.448 150 P HA -0.081 nan 4.420 nan 0.000 0.225 150 P C 0.955 178.091 177.300 -0.272 0.000 1.148 150 P CA 0.731 63.350 63.100 -0.801 0.000 0.779 150 P CB -0.095 31.356 31.700 -0.415 0.000 0.780 151 L N -3.283 117.856 121.223 -0.140 0.000 2.599 151 L HA 0.077 4.415 4.340 -0.004 0.000 0.230 151 L C 0.728 177.316 176.870 -0.471 0.000 1.141 151 L CA 0.538 55.236 54.840 -0.238 0.000 0.877 151 L CB -0.407 41.504 42.059 -0.247 0.000 1.009 151 L HN -0.069 nan 8.230 nan 0.000 0.447 152 F N -0.122 119.827 119.950 -0.001 0.000 2.850 152 F HA 0.242 4.767 4.527 -0.003 0.000 0.329 152 F C 0.691 176.539 175.800 0.081 0.000 1.182 152 F CA -0.797 57.243 58.000 0.067 0.000 1.270 152 F CB 0.121 39.214 39.000 0.154 0.000 0.979 152 F HN -0.199 nan 8.300 nan 0.000 0.506 153 K N 1.389 121.886 120.400 0.162 0.000 2.484 153 K HA -0.020 4.298 4.320 -0.004 0.000 0.280 153 K C 0.455 177.136 176.600 0.136 0.000 1.013 153 K CA 0.205 56.613 56.287 0.202 0.000 1.029 153 K CB 0.036 32.643 32.500 0.178 0.000 0.902 153 K HN 0.189 nan 8.250 nan 0.000 0.481 154 N N 2.223 121.001 118.700 0.130 0.000 2.727 154 N HA -0.207 4.531 4.740 -0.004 0.000 0.249 154 N C -0.900 174.671 175.510 0.102 0.000 1.048 154 N CA 1.090 54.194 53.050 0.091 0.000 0.714 154 N CB -0.546 37.977 38.487 0.059 0.000 0.959 154 N HN 0.501 nan 8.380 nan 0.000 0.544 155 R N -0.508 120.084 120.500 0.153 0.000 2.854 155 R HA 0.569 4.906 4.340 -0.004 0.000 0.271 155 R C -0.157 176.248 176.300 0.175 0.000 0.996 155 R CA -0.819 55.391 56.100 0.182 0.000 0.961 155 R CB 1.647 32.127 30.300 0.300 0.000 1.182 155 R HN -0.108 nan 8.270 nan 0.000 0.479 156 V N 2.735 122.746 119.914 0.161 0.000 2.465 156 V HA 0.358 4.476 4.120 -0.004 0.000 0.279 156 V C 0.328 176.526 176.094 0.175 0.000 1.045 156 V CA -0.439 61.955 62.300 0.156 0.000 0.938 156 V CB 1.367 33.293 31.823 0.173 0.000 0.986 156 V HN 0.596 nan 8.190 nan 0.000 0.467 157 V N 2.188 122.199 119.914 0.162 0.000 3.102 157 V HA 1.065 5.182 4.120 -0.004 0.000 0.312 157 V C -0.321 175.894 176.094 0.202 0.000 1.135 157 V CA -0.892 61.496 62.300 0.146 0.000 1.022 157 V CB 2.012 33.893 31.823 0.098 0.000 1.056 157 V HN 1.064 nan 8.190 nan 0.000 0.436 158 A N 1.411 124.341 122.820 0.183 0.000 2.365 158 A HA 0.912 5.230 4.320 -0.004 0.000 0.318 158 A C -0.933 176.762 177.584 0.184 0.000 1.091 158 A CA -0.725 51.429 52.037 0.195 0.000 0.763 158 A CB 1.915 20.991 19.000 0.126 0.000 1.248 158 A HN 1.419 nan 8.150 nan 0.000 0.442 159 V N 3.091 123.096 119.914 0.153 0.000 2.448 159 V HA 0.424 4.542 4.120 -0.004 0.000 0.295 159 V C -0.497 175.672 176.094 0.125 0.000 1.025 159 V CA -0.200 62.179 62.300 0.131 0.000 0.859 159 V CB 1.453 33.302 31.823 0.043 0.000 0.988 159 V HN 0.734 nan 8.190 nan 0.000 0.431 160 I N 4.277 124.917 120.570 0.116 0.000 2.362 160 I HA 0.854 5.021 4.170 -0.004 0.000 0.289 160 I C 0.607 176.792 176.117 0.113 0.000 0.994 160 I CA 0.029 61.400 61.300 0.119 0.000 1.158 160 I CB 1.566 39.624 38.000 0.097 0.000 1.315 160 I HN 0.858 nan 8.210 nan 0.000 0.451 161 G N 3.383 112.264 108.800 0.136 0.000 2.361 161 G HA2 0.338 4.296 3.960 -0.004 0.000 0.305 161 G HA3 0.338 4.296 3.960 -0.004 0.000 0.305 161 G C -0.249 174.591 174.900 -0.100 0.000 1.367 161 G CA -0.162 44.984 45.100 0.077 0.000 0.951 161 G HN 0.762 nan 8.290 nan 0.000 0.615 162 G N -1.126 107.495 108.800 -0.299 0.000 4.000 162 G HA2 0.649 4.607 3.960 -0.004 0.000 0.260 162 G HA3 0.649 4.607 3.960 -0.004 0.000 0.260 162 G C 0.632 175.428 174.900 -0.172 0.000 1.047 162 G CA 1.245 46.040 45.100 -0.508 0.000 0.860 162 G HN 1.409 nan 8.290 nan 0.000 0.464 163 G N 0.021 108.773 108.800 -0.081 0.000 2.583 163 G HA2 0.405 4.363 3.960 -0.004 0.000 0.280 163 G HA3 0.405 4.363 3.960 -0.004 0.000 0.280 163 G C 0.372 175.281 174.900 0.016 0.000 1.376 163 G CA -0.070 45.034 45.100 0.005 0.000 1.043 163 G HN -0.095 nan 8.290 nan 0.000 0.538 164 D N -0.330 120.128 120.400 0.097 0.000 2.123 164 D HA -0.105 4.533 4.640 -0.004 0.000 0.196 164 D C 2.747 179.080 176.300 0.055 0.000 0.992 164 D CA 1.532 55.636 54.000 0.173 0.000 0.833 164 D CB -0.168 40.796 40.800 0.273 0.000 0.954 164 D HN 0.214 nan 8.370 nan 0.000 0.455 165 S N 0.288 116.030 115.700 0.071 0.000 2.370 165 S HA -0.158 4.310 4.470 -0.004 0.000 0.226 165 S C 2.077 176.678 174.600 0.000 0.000 1.033 165 S CA 1.231 59.469 58.200 0.063 0.000 1.011 165 S CB -0.208 63.080 63.200 0.145 0.000 0.852 165 S HN 0.392 nan 8.310 nan 0.000 0.457 166 A N 1.404 124.209 122.820 -0.025 0.000 1.898 166 A HA 0.043 4.361 4.320 -0.004 0.000 0.216 166 A C 2.050 179.542 177.584 -0.153 0.000 1.181 166 A CA 0.942 52.936 52.037 -0.073 0.000 0.620 166 A CB -0.550 18.398 19.000 -0.088 0.000 0.819 166 A HN 0.368 nan 8.150 nan 0.000 0.442 167 L N -0.020 121.082 121.223 -0.201 0.000 2.027 167 L HA -0.146 4.192 4.340 -0.004 0.000 0.206 167 L C 2.429 179.167 176.870 -0.220 0.000 1.074 167 L CA 2.013 56.708 54.840 -0.242 0.000 0.745 167 L CB -1.581 40.358 42.059 -0.201 0.000 0.898 167 L HN 0.543 nan 8.230 nan 0.000 0.433 168 E N -0.472 119.568 120.200 -0.267 0.000 2.110 168 E HA -0.165 4.182 4.350 -0.004 0.000 0.193 168 E C 2.126 178.614 176.600 -0.187 0.000 0.988 168 E CA 1.000 57.212 56.400 -0.313 0.000 0.804 168 E CB -0.251 29.245 29.700 -0.339 0.000 0.745 168 E HN 0.556 nan 8.360 nan 0.000 0.458 169 G N 1.383 110.096 108.800 -0.145 0.000 2.421 169 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.216 169 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.216 169 G C 1.716 176.502 174.900 -0.190 0.000 1.171 169 G CA 0.840 45.848 45.100 -0.153 0.000 0.775 169 G HN 0.348 nan 8.290 nan 0.000 0.543 170 A N 0.753 123.478 122.820 -0.157 0.000 1.933 170 A HA 0.005 4.323 4.320 -0.004 0.000 0.218 170 A C 2.143 179.664 177.584 -0.105 0.000 1.175 170 A CA 2.191 54.153 52.037 -0.125 0.000 0.628 170 A CB -0.369 18.585 19.000 -0.075 0.000 0.814 170 A HN 0.445 nan 8.150 nan 0.000 0.444 171 E N 0.238 120.370 120.200 -0.113 0.000 2.031 171 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 171 E C 1.790 178.345 176.600 -0.075 0.000 0.994 171 E CA 1.546 57.889 56.400 -0.095 0.000 0.800 171 E CB -0.368 29.256 29.700 -0.126 0.000 0.752 171 E HN 0.573 nan 8.360 nan 0.000 0.447 172 I N -0.153 120.373 120.570 -0.072 0.000 2.252 172 I HA -0.200 3.968 4.170 -0.004 0.000 0.245 172 I C 1.980 178.130 176.117 0.056 0.000 1.102 172 I CA 0.936 62.238 61.300 0.005 0.000 1.385 172 I CB 0.019 38.033 38.000 0.023 0.000 1.064 172 I HN 0.215 nan 8.210 nan 0.000 0.414 173 L N 0.612 121.795 121.223 -0.068 0.000 2.131 173 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 173 L C 2.790 179.653 176.870 -0.013 0.000 1.092 173 L CA 1.514 56.304 54.840 -0.083 0.000 0.759 173 L CB -0.624 41.251 42.059 -0.307 0.000 0.903 173 L HN 0.409 nan 8.230 nan 0.000 0.435 174 S N -1.496 114.177 115.700 -0.045 0.000 2.399 174 S HA -0.171 4.297 4.470 -0.004 0.000 0.231 174 S C 2.064 176.639 174.600 -0.042 0.000 1.022 174 S CA 1.444 59.615 58.200 -0.048 0.000 0.983 174 S CB -0.352 62.810 63.200 -0.063 0.000 0.803 174 S HN 0.352 nan 8.310 nan 0.000 0.480 175 S N 0.535 116.205 115.700 -0.049 0.000 2.383 175 S HA 0.069 4.537 4.470 -0.004 0.000 0.227 175 S C 1.500 175.991 174.600 -0.182 0.000 1.026 175 S CA 1.194 59.311 58.200 -0.139 0.000 0.981 175 S CB -0.476 62.595 63.200 -0.215 0.000 0.818 175 S HN 0.701 nan 8.310 nan 0.000 0.472 176 Y N 1.592 121.874 120.300 -0.029 0.000 2.301 176 Y HA 0.242 4.789 4.550 -0.005 0.000 0.295 176 Y C 1.591 177.501 175.900 0.017 0.000 1.119 176 Y CA 0.214 58.314 58.100 0.000 0.000 1.162 176 Y CB -0.175 38.298 38.460 0.021 0.000 1.046 176 Y HN 0.080 nan 8.280 nan 0.000 0.538 177 S N -0.490 115.319 115.700 0.181 0.000 2.652 177 S HA 0.075 4.543 4.470 -0.004 0.000 0.270 177 S C 1.280 175.917 174.600 0.062 0.000 1.243 177 S CA -0.149 58.128 58.200 0.129 0.000 0.999 177 S CB 1.388 64.648 63.200 0.101 0.000 0.973 177 S HN 0.209 nan 8.310 nan 0.000 0.544 178 T N 1.506 116.098 114.554 0.064 0.000 2.674 178 T HA -0.052 4.296 4.350 -0.004 0.000 0.265 178 T C 0.682 175.374 174.700 -0.013 0.000 1.039 178 T CA 1.347 63.464 62.100 0.029 0.000 1.150 178 T CB -0.139 68.757 68.868 0.046 0.000 0.864 178 T HN 0.545 nan 8.240 nan 0.000 0.427 179 K N 0.015 120.400 120.400 -0.024 0.000 2.562 179 K HA 0.498 4.816 4.320 -0.004 0.000 0.267 179 K C -2.280 174.247 176.600 -0.121 0.000 0.938 179 K CA -0.562 55.657 56.287 -0.115 0.000 0.840 179 K CB 2.128 34.519 32.500 -0.181 0.000 1.390 179 K HN -0.123 nan 8.250 nan 0.000 0.428 180 V N 3.684 123.488 119.914 -0.183 0.000 2.487 180 V HA 0.398 4.516 4.120 -0.004 0.000 0.298 180 V C -1.335 174.649 176.094 -0.184 0.000 1.028 180 V CA -0.719 61.514 62.300 -0.111 0.000 0.860 180 V CB 1.211 32.992 31.823 -0.070 0.000 0.991 180 V HN 0.627 nan 8.190 nan 0.000 0.427 181 Y N 4.769 125.107 120.300 0.062 0.000 2.404 181 Y HA 0.516 5.063 4.550 -0.004 0.000 0.344 181 Y C -0.041 175.932 175.900 0.122 0.000 0.970 181 Y CA -0.584 57.574 58.100 0.097 0.000 1.180 181 Y CB 1.505 40.010 38.460 0.075 0.000 1.138 181 Y HN 0.513 nan 8.280 nan 0.000 0.510 182 L N 6.339 127.746 121.223 0.306 0.000 2.259 182 L HA 0.503 4.841 4.340 -0.004 0.000 0.288 182 L C -0.883 176.171 176.870 0.306 0.000 1.051 182 L CA -0.365 54.634 54.840 0.264 0.000 0.824 182 L CB -0.220 41.994 42.059 0.258 0.000 1.206 182 L HN 0.460 nan 8.230 nan 0.000 0.429 183 I N 5.196 125.914 120.570 0.246 0.000 2.336 183 I HA 0.340 4.508 4.170 -0.004 0.000 0.292 183 I C -0.724 175.549 176.117 0.261 0.000 0.991 183 I CA -0.494 60.936 61.300 0.217 0.000 1.227 183 I CB 1.009 39.098 38.000 0.149 0.000 1.366 183 I HN 0.606 nan 8.210 nan 0.000 0.466 184 H N 5.386 124.503 119.070 0.079 0.000 2.865 184 H HA 0.367 4.921 4.556 -0.003 0.000 0.362 184 H C 0.244 175.549 175.328 -0.038 0.000 1.114 184 H CA -1.310 54.760 56.048 0.037 0.000 1.208 184 H CB 1.524 31.307 29.762 0.035 0.000 1.727 184 H HN 0.574 nan 8.280 nan 0.000 0.534 185 R N 2.797 123.099 120.500 -0.329 0.000 2.307 185 R HA 0.203 4.541 4.340 -0.004 0.000 0.199 185 R C 0.137 176.190 176.300 -0.412 0.000 1.000 185 R CA 0.244 56.166 56.100 -0.298 0.000 1.023 185 R CB 0.388 30.582 30.300 -0.177 0.000 0.908 185 R HN 0.177 nan 8.270 nan 0.000 0.473 186 R N 0.722 120.767 120.500 -0.759 0.000 2.782 186 R HA 0.073 4.411 4.340 -0.004 0.000 0.258 186 R C 0.195 176.289 176.300 -0.343 0.000 1.055 186 R CA -0.543 55.265 56.100 -0.487 0.000 1.065 186 R CB 1.002 31.029 30.300 -0.456 0.000 1.172 186 R HN 0.036 nan 8.270 nan 0.000 0.510 187 D N 0.320 120.591 120.400 -0.215 0.000 2.277 187 D HA -0.059 4.579 4.640 -0.004 0.000 0.208 187 D C -0.272 175.910 176.300 -0.196 0.000 0.962 187 D CA 0.967 54.867 54.000 -0.166 0.000 0.865 187 D CB 0.625 41.367 40.800 -0.098 0.000 0.939 187 D HN 0.582 nan 8.370 nan 0.000 0.510 188 T N -2.882 111.555 114.554 -0.195 0.000 2.883 188 T HA 0.512 4.860 4.350 -0.004 0.000 0.296 188 T C -0.470 174.133 174.700 -0.160 0.000 1.117 188 T CA -0.923 61.067 62.100 -0.184 0.000 1.006 188 T CB 1.215 70.058 68.868 -0.042 0.000 1.191 188 T HN -0.190 nan 8.240 nan 0.000 0.508 189 F N 1.366 121.336 119.950 0.033 0.000 2.397 189 F HA 0.497 5.021 4.527 -0.005 0.000 0.331 189 F C 1.725 177.520 175.800 -0.008 0.000 1.090 189 F CA -1.299 56.678 58.000 -0.039 0.000 1.065 189 F CB 1.828 40.734 39.000 -0.156 0.000 1.184 189 F HN 0.784 nan 8.300 nan 0.000 0.499 190 K N 0.886 121.405 120.400 0.199 0.000 2.367 190 K HA 0.540 4.858 4.320 -0.004 0.000 0.194 190 K C 0.566 177.219 176.600 0.087 0.000 1.027 190 K CA 0.096 56.458 56.287 0.124 0.000 1.075 190 K CB 0.210 32.779 32.500 0.115 0.000 0.845 190 K HN 0.487 nan 8.250 nan 0.000 0.529 191 A N 1.968 124.836 122.820 0.079 0.000 2.366 191 A HA 0.056 4.374 4.320 -0.004 0.000 0.250 191 A C -0.295 177.302 177.584 0.022 0.000 1.099 191 A CA -0.320 51.751 52.037 0.057 0.000 0.794 191 A CB 0.052 19.080 19.000 0.047 0.000 1.056 191 A HN 0.386 nan 8.150 nan 0.000 0.499 192 Q N 0.357 120.122 119.800 -0.058 0.000 2.315 192 Q HA 0.045 4.383 4.340 -0.004 0.000 0.289 192 Q C -1.644 174.281 176.000 -0.125 0.000 1.044 192 Q CA -0.934 54.757 55.803 -0.187 0.000 0.920 192 Q CB 0.094 28.524 28.738 -0.513 0.000 1.214 192 Q HN 0.452 nan 8.270 nan 0.000 0.392 193 P HA -0.202 nan 4.420 nan 0.000 0.218 193 P C 0.944 178.237 177.300 -0.010 0.000 1.148 193 P CA 0.887 63.980 63.100 -0.011 0.000 0.822 193 P CB 0.152 31.849 31.700 -0.004 0.000 0.784 194 I N -1.943 118.576 120.570 -0.085 0.000 2.394 194 I HA -0.228 3.940 4.170 -0.004 0.000 0.251 194 I C 1.700 177.878 176.117 0.102 0.000 1.136 194 I CA 1.566 62.848 61.300 -0.030 0.000 1.425 194 I CB -0.777 37.171 38.000 -0.085 0.000 1.079 194 I HN -0.095 nan 8.210 nan 0.000 0.425 195 Y N -0.123 120.169 120.300 -0.013 0.000 2.242 195 Y HA -0.073 4.481 4.550 0.007 0.000 0.291 195 Y C 2.671 178.552 175.900 -0.030 0.000 1.137 195 Y CA 1.090 59.171 58.100 -0.032 0.000 1.181 195 Y CB -1.404 37.022 38.460 -0.057 0.000 0.989 195 Y HN 0.005 nan 8.280 nan 0.000 0.527 196 V N 0.039 120.037 119.914 0.140 0.000 2.358 196 V HA -0.207 3.910 4.120 -0.004 0.000 0.246 196 V C 2.282 178.487 176.094 0.185 0.000 1.047 196 V CA 1.855 64.224 62.300 0.114 0.000 1.035 196 V CB -0.397 31.503 31.823 0.127 0.000 0.658 196 V HN 0.275 nan 8.190 nan 0.000 0.452 197 E N 0.122 120.404 120.200 0.136 0.000 2.106 197 E HA -0.151 4.197 4.350 -0.004 0.000 0.192 197 E C 2.351 179.002 176.600 0.085 0.000 0.984 197 E CA 1.712 58.177 56.400 0.109 0.000 0.806 197 E CB -0.593 29.152 29.700 0.074 0.000 0.750 197 E HN 0.576 nan 8.360 nan 0.000 0.458 198 T N 1.236 115.844 114.554 0.089 0.000 2.708 198 T HA -0.096 4.252 4.350 -0.004 0.000 0.266 198 T C 2.129 176.851 174.700 0.037 0.000 1.037 198 T CA 1.278 63.413 62.100 0.059 0.000 1.146 198 T CB -0.179 68.734 68.868 0.076 0.000 0.865 198 T HN -0.024 nan 8.240 nan 0.000 0.435 199 V N 1.255 121.208 119.914 0.065 0.000 2.453 199 V HA -0.081 4.036 4.120 -0.004 0.000 0.247 199 V C 2.427 178.525 176.094 0.007 0.000 1.048 199 V CA 1.343 63.676 62.300 0.055 0.000 1.049 199 V CB -0.481 31.410 31.823 0.113 0.000 0.672 199 V HN 0.410 nan 8.190 nan 0.000 0.457 200 K N 0.371 120.798 120.400 0.045 0.000 2.209 200 K HA -0.171 4.147 4.320 -0.004 0.000 0.204 200 K C 1.898 178.408 176.600 -0.150 0.000 1.048 200 K CA 1.252 57.450 56.287 -0.148 0.000 0.940 200 K CB -0.058 32.455 32.500 0.022 0.000 0.729 200 K HN 0.376 nan 8.250 nan 0.000 0.451 201 K N 0.525 120.884 120.400 -0.068 0.000 2.525 201 K HA 0.013 4.331 4.320 -0.004 0.000 0.192 201 K C -0.323 176.231 176.600 -0.077 0.000 1.029 201 K CA 0.353 56.602 56.287 -0.063 0.000 1.029 201 K CB 0.340 32.821 32.500 -0.031 0.000 0.814 201 K HN -0.058 nan 8.250 nan 0.000 0.503 202 K N 1.468 121.808 120.400 -0.100 0.000 2.227 202 K HA 0.098 4.416 4.320 -0.004 0.000 0.280 202 K C -1.801 174.727 176.600 -0.119 0.000 1.041 202 K CA -1.834 54.395 56.287 -0.097 0.000 0.905 202 K CB 1.170 33.616 32.500 -0.090 0.000 1.068 202 K HN -0.106 nan 8.250 nan 0.000 0.470 203 P HA -0.117 nan 4.420 nan 0.000 0.226 203 P C 0.223 177.458 177.300 -0.108 0.000 1.153 203 P CA 1.042 64.084 63.100 -0.096 0.000 0.777 203 P CB 0.306 31.963 31.700 -0.071 0.000 0.794 204 N N -0.275 118.359 118.700 -0.110 0.000 2.321 204 N HA 0.093 4.831 4.740 -0.004 0.000 0.242 204 N C -0.682 174.733 175.510 -0.158 0.000 1.141 204 N CA -0.425 52.550 53.050 -0.124 0.000 0.864 204 N CB 0.059 38.490 38.487 -0.094 0.000 1.100 204 N HN -0.087 nan 8.380 nan 0.000 0.510 205 V N 0.626 120.439 119.914 -0.168 0.000 2.444 205 V HA 0.329 4.446 4.120 -0.004 0.000 0.294 205 V C -0.395 175.576 176.094 -0.205 0.000 1.022 205 V CA -0.846 61.357 62.300 -0.161 0.000 0.850 205 V CB 1.964 33.720 31.823 -0.112 0.000 0.992 205 V HN 0.265 nan 8.190 nan 0.000 0.426 206 E N 4.204 124.313 120.200 -0.152 0.000 2.158 206 E HA 0.476 4.824 4.350 -0.004 0.000 0.271 206 E C -1.468 175.286 176.600 0.256 0.000 0.911 206 E CA -0.680 55.689 56.400 -0.051 0.000 0.767 206 E CB 1.029 30.675 29.700 -0.090 0.000 1.120 206 E HN 0.435 nan 8.360 nan 0.000 0.405 207 F N 3.477 123.499 119.950 0.121 0.000 2.438 207 F HA 0.215 4.739 4.527 -0.004 0.000 0.356 207 F C 0.251 176.156 175.800 0.175 0.000 1.099 207 F CA -1.026 57.097 58.000 0.205 0.000 1.185 207 F CB 1.447 40.591 39.000 0.239 0.000 1.115 207 F HN 0.197 nan 8.300 nan 0.000 0.526 208 V N 6.390 126.524 119.914 0.367 0.000 2.225 208 V HA 0.260 4.377 4.120 -0.004 0.000 0.264 208 V C 0.248 176.426 176.094 0.141 0.000 1.067 208 V CA -0.434 62.005 62.300 0.230 0.000 0.903 208 V CB 0.166 32.121 31.823 0.220 0.000 1.136 208 V HN 0.546 nan 8.190 nan 0.000 0.456 209 L N 2.207 123.478 121.223 0.079 0.000 2.468 209 L HA 0.494 4.832 4.340 -0.004 0.000 0.254 209 L C 1.146 177.982 176.870 -0.057 0.000 1.171 209 L CA -0.457 54.352 54.840 -0.052 0.000 0.809 209 L CB 0.337 42.310 42.059 -0.144 0.000 1.155 209 L HN 0.565 nan 8.230 nan 0.000 0.473 210 N N -0.082 118.542 118.700 -0.127 0.000 2.708 210 N HA -0.171 4.566 4.740 -0.004 0.000 0.249 210 N C -0.849 174.618 175.510 -0.071 0.000 1.097 210 N CA 0.836 53.820 53.050 -0.110 0.000 0.710 210 N CB -0.945 37.498 38.487 -0.073 0.000 1.032 210 N HN 0.525 nan 8.380 nan 0.000 0.551 211 S N -0.829 114.835 115.700 -0.060 0.000 2.599 211 S HA 0.797 5.264 4.470 -0.004 0.000 0.287 211 S C 0.080 174.670 174.600 -0.016 0.000 1.105 211 S CA -0.614 57.572 58.200 -0.023 0.000 0.899 211 S CB 3.210 66.417 63.200 0.012 0.000 1.100 211 S HN 0.257 nan 8.310 nan 0.000 0.482 212 V N -0.814 119.095 119.914 -0.008 0.000 3.040 212 V HA 0.832 4.950 4.120 -0.004 0.000 0.312 212 V C -0.963 175.134 176.094 0.006 0.000 1.115 212 V CA -0.821 61.480 62.300 0.001 0.000 0.998 212 V CB 1.647 33.465 31.823 -0.008 0.000 1.042 212 V HN 0.549 nan 8.190 nan 0.000 0.433 213 V N 3.603 123.525 119.914 0.013 0.000 2.364 213 V HA 0.365 4.483 4.120 -0.004 0.000 0.272 213 V C 1.200 177.298 176.094 0.005 0.000 1.036 213 V CA -0.269 62.035 62.300 0.006 0.000 0.880 213 V CB 0.670 32.500 31.823 0.012 0.000 0.991 213 V HN 0.999 nan 8.190 nan 0.000 0.460 214 K N 2.920 123.319 120.400 -0.001 0.000 2.155 214 K HA 0.078 4.396 4.320 -0.004 0.000 0.203 214 K C 0.621 177.226 176.600 0.009 0.000 1.052 214 K CA 0.931 57.220 56.287 0.002 0.000 0.948 214 K CB 0.486 32.984 32.500 -0.002 0.000 0.728 214 K HN 0.764 nan 8.250 nan 0.000 0.448 215 E N -0.284 119.920 120.200 0.007 0.000 2.388 215 E HA 0.246 4.594 4.350 -0.004 0.000 0.281 215 E C -1.715 174.889 176.600 0.007 0.000 1.046 215 E CA -0.412 56.000 56.400 0.020 0.000 0.825 215 E CB 1.435 31.150 29.700 0.025 0.000 1.243 215 E HN -0.057 nan 8.360 nan 0.000 0.438 216 I N 3.628 124.216 120.570 0.030 0.000 2.330 216 I HA 0.378 4.546 4.170 -0.004 0.000 0.289 216 I C -0.240 175.865 176.117 -0.020 0.000 1.001 216 I CA -0.568 60.718 61.300 -0.024 0.000 1.193 216 I CB 1.201 39.200 38.000 -0.002 0.000 1.345 216 I HN 0.245 nan 8.210 nan 0.000 0.461 217 K N 4.429 124.741 120.400 -0.148 0.000 2.238 217 K HA 0.925 5.243 4.320 -0.004 0.000 0.239 217 K C -0.075 176.257 176.600 -0.448 0.000 0.987 217 K CA -0.899 55.310 56.287 -0.129 0.000 0.857 217 K CB 2.684 35.160 32.500 -0.040 0.000 1.154 217 K HN 0.780 nan 8.250 nan 0.000 0.439 218 G N 0.100 108.746 108.800 -0.256 0.000 2.325 218 G HA2 0.124 4.082 3.960 -0.004 0.000 0.295 218 G HA3 0.124 4.082 3.960 -0.004 0.000 0.295 218 G C -1.287 173.716 174.900 0.172 0.000 1.274 218 G CA -0.386 44.557 45.100 -0.262 0.000 0.857 218 G HN 0.624 nan 8.290 nan 0.000 0.499 219 D N -0.645 119.868 120.400 0.189 0.000 3.112 219 D HA 0.166 4.803 4.640 -0.004 0.000 0.212 219 D C 1.411 177.870 176.300 0.264 0.000 1.376 219 D CA 0.063 54.183 54.000 0.201 0.000 1.411 219 D CB 0.125 40.982 40.800 0.095 0.000 0.965 219 D HN 0.370 nan 8.370 nan 0.000 0.192 220 K N 0.118 120.618 120.400 0.166 0.000 2.305 220 K HA 0.176 4.494 4.320 -0.004 0.000 0.199 220 K C 0.603 177.330 176.600 0.213 0.000 1.047 220 K CA 0.460 56.834 56.287 0.145 0.000 0.976 220 K CB 0.691 33.236 32.500 0.075 0.000 0.765 220 K HN 0.310 nan 8.250 nan 0.000 0.474 221 V N -3.380 116.656 119.914 0.202 0.000 3.181 221 V HA 0.369 4.486 4.120 -0.004 0.000 0.308 221 V C 0.032 176.061 176.094 -0.108 0.000 1.214 221 V CA -1.368 61.016 62.300 0.140 0.000 1.053 221 V CB 1.692 33.550 31.823 0.058 0.000 1.069 221 V HN -0.320 nan 8.190 nan 0.000 0.441 222 V N 1.940 121.683 119.914 -0.285 0.000 2.673 222 V HA 0.230 4.347 4.120 -0.004 0.000 0.303 222 V C 1.078 177.004 176.094 -0.280 0.000 1.046 222 V CA 0.502 62.471 62.300 -0.552 0.000 1.126 222 V CB 0.634 32.233 31.823 -0.374 0.000 0.934 222 V HN 1.035 nan 8.190 nan 0.000 0.487 223 K N 2.594 122.820 120.400 -0.291 0.000 2.544 223 K HA 0.299 4.617 4.320 -0.004 0.000 0.213 223 K C 0.030 176.556 176.600 -0.123 0.000 1.392 223 K CA 0.036 56.236 56.287 -0.144 0.000 0.980 223 K CB 1.144 33.583 32.500 -0.102 0.000 1.177 223 K HN 0.726 nan 8.250 nan 0.000 0.570 224 Q N 0.619 120.319 119.800 -0.166 0.000 2.482 224 Q HA 0.372 4.710 4.340 -0.004 0.000 0.286 224 Q C -1.357 174.564 176.000 -0.132 0.000 1.007 224 Q CA -0.943 54.785 55.803 -0.125 0.000 0.801 224 Q CB 3.049 31.730 28.738 -0.094 0.000 1.455 224 Q HN -0.035 nan 8.270 nan 0.000 0.398 225 V N -1.953 117.894 119.914 -0.112 0.000 2.656 225 V HA 0.745 4.862 4.120 -0.004 0.000 0.307 225 V C -0.601 175.443 176.094 -0.083 0.000 1.051 225 V CA -0.830 61.416 62.300 -0.092 0.000 0.893 225 V CB 1.734 33.507 31.823 -0.083 0.000 0.999 225 V HN 0.520 nan 8.190 nan 0.000 0.426 226 V N 4.648 124.529 119.914 -0.056 0.000 2.370 226 V HA 0.532 4.650 4.120 -0.004 0.000 0.279 226 V C 0.024 176.095 176.094 -0.038 0.000 1.029 226 V CA -0.366 61.907 62.300 -0.046 0.000 0.870 226 V CB 1.412 33.218 31.823 -0.027 0.000 0.984 226 V HN 0.781 nan 8.190 nan 0.000 0.451 227 V N 4.626 124.513 119.914 -0.044 0.000 2.459 227 V HA 0.486 4.603 4.120 -0.004 0.000 0.295 227 V C -0.105 175.977 176.094 -0.021 0.000 1.029 227 V CA -0.616 61.666 62.300 -0.030 0.000 0.874 227 V CB 1.875 33.675 31.823 -0.038 0.000 0.985 227 V HN 0.979 nan 8.190 nan 0.000 0.438 228 E N 4.165 124.357 120.200 -0.013 0.000 2.176 228 E HA 0.285 4.632 4.350 -0.004 0.000 0.267 228 E C -0.658 175.935 176.600 -0.011 0.000 0.893 228 E CA -0.684 55.709 56.400 -0.012 0.000 0.761 228 E CB 1.258 30.951 29.700 -0.011 0.000 1.133 228 E HN 0.697 nan 8.360 nan 0.000 0.409 229 N N 5.465 124.159 118.700 -0.010 0.000 2.422 229 N HA 0.075 4.813 4.740 -0.004 0.000 0.264 229 N C 0.902 176.402 175.510 -0.017 0.000 1.063 229 N CA -0.008 53.035 53.050 -0.011 0.000 0.959 229 N CB 0.906 39.390 38.487 -0.005 0.000 1.087 229 N HN 0.695 nan 8.380 nan 0.000 0.483 230 L N 3.593 124.800 121.223 -0.027 0.000 2.083 230 L HA -0.136 4.202 4.340 -0.004 0.000 0.209 230 L C 2.137 178.992 176.870 -0.025 0.000 1.083 230 L CA 1.205 56.028 54.840 -0.029 0.000 0.752 230 L CB -0.136 41.898 42.059 -0.041 0.000 0.899 230 L HN 0.528 nan 8.230 nan 0.000 0.433 231 K N -0.848 119.537 120.400 -0.025 0.000 2.116 231 K HA -0.027 4.291 4.320 -0.004 0.000 0.203 231 K C 2.037 178.629 176.600 -0.013 0.000 1.052 231 K CA 1.396 57.671 56.287 -0.020 0.000 0.952 231 K CB -0.020 32.467 32.500 -0.022 0.000 0.729 231 K HN 0.184 nan 8.250 nan 0.000 0.446 232 T N -0.936 113.612 114.554 -0.010 0.000 3.009 232 T HA 0.055 4.403 4.350 -0.004 0.000 0.258 232 T C 1.272 175.968 174.700 -0.006 0.000 1.063 232 T CA 0.978 63.075 62.100 -0.006 0.000 1.139 232 T CB 0.332 69.199 68.868 -0.002 0.000 0.890 232 T HN 0.511 nan 8.240 nan 0.000 0.471 233 G N 1.742 110.537 108.800 -0.008 0.000 2.225 233 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.254 233 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.254 233 G C 0.042 174.938 174.900 -0.006 0.000 0.988 233 G CA 0.230 45.326 45.100 -0.008 0.000 0.625 233 G HN 0.580 nan 8.290 nan 0.000 0.527 234 E N 1.010 121.208 120.200 -0.005 0.000 2.465 234 E HA 0.275 4.623 4.350 -0.004 0.000 0.260 234 E C 0.142 176.738 176.600 -0.007 0.000 0.980 234 E CA -0.124 56.273 56.400 -0.004 0.000 0.927 234 E CB 0.113 29.813 29.700 -0.000 0.000 0.934 234 E HN 0.228 nan 8.360 nan 0.000 0.459 235 I N 4.946 125.511 120.570 -0.009 0.000 2.378 235 I HA 0.314 4.482 4.170 -0.004 0.000 0.291 235 I C -0.208 175.899 176.117 -0.018 0.000 0.992 235 I CA -0.521 60.771 61.300 -0.013 0.000 1.154 235 I CB 1.218 39.211 38.000 -0.012 0.000 1.315 235 I HN 0.482 nan 8.210 nan 0.000 0.448 236 K N 4.749 125.132 120.400 -0.028 0.000 2.477 236 K HA 0.641 4.959 4.320 -0.004 0.000 0.255 236 K C -0.890 175.674 176.600 -0.060 0.000 0.952 236 K CA -0.861 55.402 56.287 -0.040 0.000 0.826 236 K CB 2.547 35.020 32.500 -0.044 0.000 1.331 236 K HN 0.381 nan 8.250 nan 0.000 0.437 237 E N 2.078 122.239 120.200 -0.065 0.000 2.158 237 E HA 0.327 4.674 4.350 -0.004 0.000 0.271 237 E C -1.020 175.509 176.600 -0.118 0.000 0.911 237 E CA -0.598 55.754 56.400 -0.080 0.000 0.767 237 E CB 1.378 31.046 29.700 -0.055 0.000 1.120 237 E HN 0.282 nan 8.360 nan 0.000 0.405 238 L N 3.145 124.265 121.223 -0.172 0.000 2.307 238 L HA 0.384 4.722 4.340 -0.004 0.000 0.284 238 L C -0.064 176.710 176.870 -0.160 0.000 1.023 238 L CA -0.995 53.690 54.840 -0.259 0.000 0.810 238 L CB 1.116 42.862 42.059 -0.522 0.000 1.231 238 L HN 0.353 nan 8.230 nan 0.000 0.423 239 N N 3.524 122.166 118.700 -0.097 0.000 2.406 239 N HA 0.342 5.080 4.740 -0.004 0.000 0.251 239 N C -0.676 174.835 175.510 0.001 0.000 1.069 239 N CA -0.025 53.002 53.050 -0.039 0.000 0.947 239 N CB 1.741 40.225 38.487 -0.006 0.000 1.111 239 N HN 0.379 nan 8.380 nan 0.000 0.497 240 V N 0.137 120.043 119.914 -0.014 0.000 2.962 240 V HA 0.513 4.631 4.120 -0.004 0.000 0.313 240 V C 0.445 176.550 176.094 0.019 0.000 1.099 240 V CA -0.941 61.380 62.300 0.034 0.000 0.971 240 V CB 2.369 34.208 31.823 0.027 0.000 1.028 240 V HN 0.370 nan 8.190 nan 0.000 0.430 241 N N 1.821 120.572 118.700 0.085 0.000 2.388 241 N HA 0.258 4.995 4.740 -0.004 0.000 0.176 241 N C 0.577 176.194 175.510 0.179 0.000 1.062 241 N CA 1.137 54.269 53.050 0.135 0.000 0.895 241 N CB 1.259 39.880 38.487 0.223 0.000 1.018 241 N HN 1.033 nan 8.380 nan 0.000 0.456 242 G N 0.151 108.966 108.800 0.025 0.000 2.667 242 G HA2 0.539 4.497 3.960 -0.004 0.000 0.298 242 G HA3 0.539 4.497 3.960 -0.004 0.000 0.298 242 G C -1.475 173.247 174.900 -0.297 0.000 1.377 242 G CA -0.249 44.656 45.100 -0.325 0.000 0.964 242 G HN -0.105 nan 8.290 nan 0.000 0.493 243 V N 1.445 121.089 119.914 -0.449 0.000 2.483 243 V HA 0.506 4.624 4.120 -0.004 0.000 0.297 243 V C -1.218 174.574 176.094 -0.505 0.000 1.027 243 V CA -0.670 61.462 62.300 -0.280 0.000 0.855 243 V CB 1.276 32.983 31.823 -0.193 0.000 0.995 243 V HN 0.590 nan 8.190 nan 0.000 0.424 244 F N 5.021 124.848 119.950 -0.205 0.000 2.361 244 F HA 0.581 5.107 4.527 -0.003 0.000 0.364 244 F C 0.246 175.989 175.800 -0.095 0.000 1.117 244 F CA -0.583 57.309 58.000 -0.181 0.000 1.071 244 F CB 1.297 40.200 39.000 -0.160 0.000 1.188 244 F HN 0.265 nan 8.300 nan 0.000 0.464 245 I N 4.404 124.981 120.570 0.012 0.000 2.297 245 I HA 0.224 4.392 4.170 -0.004 0.000 0.291 245 I C -0.049 176.162 176.117 0.156 0.000 1.033 245 I CA -0.128 61.232 61.300 0.100 0.000 1.253 245 I CB 0.717 38.806 38.000 0.148 0.000 1.396 245 I HN 0.486 nan 8.210 nan 0.000 0.476 246 E N 8.141 128.409 120.200 0.114 0.000 3.568 246 E HA 0.205 4.553 4.350 -0.004 0.000 0.213 246 E C 0.382 177.010 176.600 0.047 0.000 1.197 246 E CA -0.025 56.429 56.400 0.091 0.000 1.126 246 E CB 1.017 30.773 29.700 0.093 0.000 1.285 246 E HN 0.695 nan 8.360 nan 0.000 0.418 247 I N -2.442 118.130 120.570 0.003 0.000 3.914 247 I HA 0.455 4.623 4.170 -0.004 0.000 0.333 247 I C 0.692 176.785 176.117 -0.040 0.000 1.449 247 I CA -0.308 60.992 61.300 -0.000 0.000 1.135 247 I CB 0.388 38.396 38.000 0.013 0.000 1.073 247 I HN 0.240 nan 8.210 nan 0.000 0.401 248 G N 1.178 109.928 108.800 -0.083 0.000 2.655 248 G HA2 -0.095 3.862 3.960 -0.004 0.000 0.680 248 G HA3 -0.095 3.862 3.960 -0.004 0.000 0.680 248 G C -1.053 173.657 174.900 -0.317 0.000 1.302 248 G CA -0.722 44.366 45.100 -0.019 0.000 0.872 248 G HN 0.208 nan 8.290 nan 0.000 0.540 249 F N -0.198 119.806 119.950 0.089 0.000 2.603 249 F HA 0.584 5.108 4.527 -0.005 0.000 0.317 249 F C -0.403 175.427 175.800 0.050 0.000 1.066 249 F CA -0.759 57.282 58.000 0.068 0.000 0.941 249 F CB 2.425 41.486 39.000 0.102 0.000 1.291 249 F HN 0.332 nan 8.300 nan 0.000 0.472 250 D N 3.079 123.586 120.400 0.179 0.000 2.303 250 D HA 0.303 4.940 4.640 -0.004 0.000 0.236 250 D C -2.536 173.736 176.300 -0.048 0.000 1.068 250 D CA -1.313 52.715 54.000 0.045 0.000 0.830 250 D CB 1.682 42.489 40.800 0.013 0.000 1.109 250 D HN 0.058 nan 8.370 nan 0.000 0.496 251 P HA 0.221 nan 4.420 nan 0.000 0.276 251 P C -2.415 174.739 177.300 -0.242 0.000 1.252 251 P CA -1.453 61.341 63.100 -0.510 0.000 0.802 251 P CB 0.447 31.378 31.700 -1.282 0.000 1.035 252 P HA 0.082 nan 4.420 nan 0.000 0.218 252 P C 0.698 177.998 177.300 0.001 0.000 1.793 252 P CA -0.021 63.046 63.100 -0.056 0.000 0.941 252 P CB -0.684 30.976 31.700 -0.067 0.000 1.919 253 T N -0.738 113.789 114.554 -0.044 0.000 2.746 253 T HA -0.123 4.224 4.350 -0.004 0.000 0.267 253 T C 1.258 175.972 174.700 0.024 0.000 1.039 253 T CA 1.456 63.546 62.100 -0.016 0.000 1.142 253 T CB -0.333 68.515 68.868 -0.035 0.000 0.866 253 T HN 0.223 nan 8.240 nan 0.000 0.444 254 D N 0.484 120.905 120.400 0.034 0.000 2.117 254 D HA -0.023 4.615 4.640 -0.004 0.000 0.197 254 D C 1.667 178.003 176.300 0.059 0.000 0.987 254 D CA 0.638 54.660 54.000 0.037 0.000 0.829 254 D CB -0.468 40.355 40.800 0.038 0.000 0.961 254 D HN 0.349 nan 8.370 nan 0.000 0.460 255 F N 1.560 121.489 119.950 -0.035 0.000 2.134 255 F HA -0.128 4.396 4.527 -0.005 0.000 0.299 255 F C 2.187 177.967 175.800 -0.033 0.000 1.097 255 F CA 1.506 59.487 58.000 -0.031 0.000 1.264 255 F CB -0.133 38.845 39.000 -0.036 0.000 1.001 255 F HN -0.065 nan 8.300 nan 0.000 0.479 256 A N 0.326 123.242 122.820 0.161 0.000 1.877 256 A HA -0.195 4.123 4.320 -0.004 0.000 0.216 256 A C 2.247 179.801 177.584 -0.051 0.000 1.186 256 A CA 1.874 53.944 52.037 0.055 0.000 0.620 256 A CB -0.689 18.357 19.000 0.076 0.000 0.822 256 A HN 0.442 nan 8.150 nan 0.000 0.443 257 K N -0.404 119.975 120.400 -0.035 0.000 2.057 257 K HA -0.118 4.200 4.320 -0.004 0.000 0.207 257 K C 2.438 178.988 176.600 -0.084 0.000 1.049 257 K CA 1.386 57.645 56.287 -0.046 0.000 0.931 257 K CB -0.259 32.225 32.500 -0.025 0.000 0.714 257 K HN 0.459 nan 8.250 nan 0.000 0.440 258 S N 1.272 116.899 115.700 -0.122 0.000 2.400 258 S HA -0.118 4.350 4.470 -0.004 0.000 0.232 258 S C 1.271 175.751 174.600 -0.200 0.000 1.025 258 S CA 1.258 59.364 58.200 -0.156 0.000 0.993 258 S CB -0.130 62.951 63.200 -0.198 0.000 0.808 258 S HN 0.257 nan 8.310 nan 0.000 0.478 259 N N 0.486 119.020 118.700 -0.276 0.000 2.251 259 N HA 0.193 4.931 4.740 -0.004 0.000 0.217 259 N C 0.845 176.277 175.510 -0.130 0.000 1.124 259 N CA 0.660 53.560 53.050 -0.250 0.000 0.843 259 N CB 0.530 38.754 38.487 -0.439 0.000 1.024 259 N HN 0.534 nan 8.380 nan 0.000 0.501 260 G N 1.477 110.221 108.800 -0.093 0.000 2.249 260 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.273 260 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.273 260 G C -0.091 174.785 174.900 -0.040 0.000 1.036 260 G CA 0.039 45.108 45.100 -0.051 0.000 0.824 260 G HN 0.354 nan 8.290 nan 0.000 0.504 261 I N 0.226 120.770 120.570 -0.044 0.000 2.404 261 I HA 0.309 4.476 4.170 -0.004 0.000 0.293 261 I C 0.614 176.724 176.117 -0.013 0.000 0.992 261 I CA -0.842 60.441 61.300 -0.030 0.000 1.149 261 I CB 1.415 39.402 38.000 -0.022 0.000 1.315 261 I HN 0.116 nan 8.210 nan 0.000 0.446 262 E N 3.952 124.146 120.200 -0.009 0.000 2.398 262 E HA 0.217 4.565 4.350 -0.004 0.000 0.263 262 E C -0.332 176.278 176.600 0.017 0.000 1.046 262 E CA -0.051 56.350 56.400 0.003 0.000 0.908 262 E CB 0.904 30.606 29.700 0.002 0.000 0.963 262 E HN 0.618 nan 8.360 nan 0.000 0.431 263 T N -0.736 113.833 114.554 0.025 0.000 2.924 263 T HA 0.304 4.651 4.350 -0.004 0.000 0.291 263 T C -0.280 174.452 174.700 0.054 0.000 1.045 263 T CA -1.212 60.915 62.100 0.045 0.000 1.015 263 T CB 1.562 70.452 68.868 0.036 0.000 1.103 263 T HN 0.453 nan 8.240 nan 0.000 0.496 264 D N 0.166 120.617 120.400 0.085 0.000 2.478 264 D HA 0.205 4.842 4.640 -0.004 0.000 0.274 264 D C 1.100 177.453 176.300 0.087 0.000 1.234 264 D CA -0.536 53.514 54.000 0.083 0.000 1.069 264 D CB -0.442 40.414 40.800 0.093 0.000 1.113 264 D HN 0.445 nan 8.370 nan 0.000 0.571 265 T N -0.798 113.802 114.554 0.077 0.000 3.051 265 T HA -0.024 4.324 4.350 -0.004 0.000 0.269 265 T C 0.854 175.613 174.700 0.098 0.000 1.127 265 T CA 0.649 62.792 62.100 0.072 0.000 1.107 265 T CB -0.347 68.552 68.868 0.053 0.000 0.898 265 T HN 0.418 nan 8.240 nan 0.000 0.517 266 N N 0.191 118.985 118.700 0.157 0.000 2.203 266 N HA 0.214 4.951 4.740 -0.004 0.000 0.207 266 N C 1.306 176.968 175.510 0.253 0.000 1.130 266 N CA 0.528 53.715 53.050 0.228 0.000 0.861 266 N CB 1.185 39.844 38.487 0.286 0.000 1.005 266 N HN 0.451 nan 8.380 nan 0.000 0.507 267 G N 0.766 109.664 108.800 0.162 0.000 2.157 267 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.239 267 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.239 267 G C -0.340 174.527 174.900 -0.053 0.000 0.982 267 G CA -0.146 44.974 45.100 0.033 0.000 0.650 267 G HN 0.296 nan 8.290 nan 0.000 0.527 268 Y N -0.015 120.306 120.300 0.034 0.000 2.316 268 Y HA 0.614 5.163 4.550 -0.001 0.000 0.324 268 Y C 1.540 177.453 175.900 0.020 0.000 1.267 268 Y CA -0.925 57.192 58.100 0.028 0.000 1.311 268 Y CB 0.613 39.088 38.460 0.026 0.000 1.267 268 Y HN 0.120 nan 8.280 nan 0.000 0.516 269 I N 2.985 123.641 120.570 0.143 0.000 2.587 269 I HA -0.021 4.147 4.170 -0.004 0.000 0.284 269 I C 0.110 176.273 176.117 0.077 0.000 1.134 269 I CA -0.199 61.151 61.300 0.083 0.000 1.410 269 I CB 0.278 38.313 38.000 0.058 0.000 1.392 269 I HN 0.367 nan 8.210 nan 0.000 0.545 270 K N 7.811 128.242 120.400 0.050 0.000 2.379 270 K HA 0.330 4.648 4.320 -0.004 0.000 0.284 270 K C -0.829 175.776 176.600 0.009 0.000 1.044 270 K CA -0.215 56.091 56.287 0.032 0.000 0.974 270 K CB 0.550 33.064 32.500 0.025 0.000 0.962 270 K HN 0.413 nan 8.250 nan 0.000 0.474 271 V N 0.722 120.634 119.914 -0.003 0.000 3.040 271 V HA 0.632 4.749 4.120 -0.004 0.000 0.312 271 V C -0.507 175.574 176.094 -0.021 0.000 1.115 271 V CA -1.049 61.244 62.300 -0.011 0.000 0.998 271 V CB 1.765 33.576 31.823 -0.020 0.000 1.042 271 V HN 0.881 nan 8.190 nan 0.000 0.433 272 D N 0.536 120.940 120.400 0.007 0.000 2.506 272 D HA 0.188 4.826 4.640 -0.004 0.000 0.272 272 D C 1.024 177.299 176.300 -0.042 0.000 1.214 272 D CA 0.084 54.091 54.000 0.012 0.000 1.067 272 D CB 0.809 41.655 40.800 0.077 0.000 1.117 272 D HN 0.826 nan 8.370 nan 0.000 0.578 273 E N -0.817 119.342 120.200 -0.069 0.000 2.171 273 E HA -0.192 4.156 4.350 -0.004 0.000 0.197 273 E C 0.666 177.011 176.600 -0.425 0.000 0.997 273 E CA 1.066 57.297 56.400 -0.281 0.000 0.810 273 E CB -0.146 29.361 29.700 -0.321 0.000 0.738 273 E HN 0.584 nan 8.360 nan 0.000 0.467 274 W N -0.131 121.147 121.300 -0.035 0.000 3.400 274 W HA 0.231 4.889 4.660 -0.002 0.000 0.347 274 W C 0.088 176.626 176.519 0.032 0.000 1.218 274 W CA -0.451 56.888 57.345 -0.010 0.000 1.837 274 W CB 0.510 29.984 29.460 0.023 0.000 1.067 274 W HN 0.008 nan 8.180 nan 0.000 0.701 275 M N -0.397 119.274 119.600 0.118 0.000 2.872 275 M HA -0.262 4.216 4.480 -0.004 0.000 0.200 275 M C -0.217 176.227 176.300 0.240 0.000 0.582 275 M CA 1.130 56.502 55.300 0.121 0.000 0.706 275 M CB -2.595 30.065 32.600 0.100 0.000 2.560 275 M HN 0.157 nan 8.290 nan 0.000 0.476 276 R N 0.795 121.436 120.500 0.234 0.000 2.308 276 R HA 0.503 4.841 4.340 -0.004 0.000 0.305 276 R C 1.190 177.470 176.300 -0.033 0.000 1.053 276 R CA 0.299 56.467 56.100 0.114 0.000 0.957 276 R CB 0.960 31.340 30.300 0.134 0.000 1.022 276 R HN 0.433 nan 8.270 nan 0.000 0.461 277 T N -1.664 112.791 114.554 -0.164 0.000 2.814 277 T HA 0.041 4.388 4.350 -0.004 0.000 0.284 277 T C 1.489 176.122 174.700 -0.112 0.000 0.998 277 T CA -0.340 61.689 62.100 -0.118 0.000 0.935 277 T CB 1.153 69.935 68.868 -0.143 0.000 1.167 277 T HN 0.561 nan 8.240 nan 0.000 0.545 278 S N -0.998 114.659 115.700 -0.071 0.000 2.507 278 S HA 0.063 4.531 4.470 -0.004 0.000 0.235 278 S C 0.600 175.164 174.600 -0.060 0.000 0.988 278 S CA -0.227 57.944 58.200 -0.049 0.000 0.944 278 S CB -0.547 62.637 63.200 -0.026 0.000 0.762 278 S HN 0.568 nan 8.310 nan 0.000 0.526 279 V N 3.793 123.647 119.914 -0.100 0.000 2.350 279 V HA 0.389 4.507 4.120 -0.004 0.000 0.276 279 V C -2.480 173.527 176.094 -0.144 0.000 1.028 279 V CA -2.220 60.035 62.300 -0.076 0.000 0.860 279 V CB 0.957 32.750 31.823 -0.051 0.000 0.990 279 V HN 0.142 nan 8.190 nan 0.000 0.453 280 P HA 0.198 nan 4.420 nan 0.000 0.262 280 P C 1.017 178.192 177.300 -0.209 0.000 1.182 280 P CA 1.397 64.442 63.100 -0.091 0.000 0.761 280 P CB 0.624 32.383 31.700 0.099 0.000 0.795 281 G N 1.306 109.608 108.800 -0.829 0.000 2.199 281 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.254 281 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.254 281 G C -0.035 174.378 174.900 -0.810 0.000 0.982 281 G CA -0.121 44.365 45.100 -1.023 0.000 0.632 281 G HN 0.533 nan 8.290 nan 0.000 0.529 282 V N 1.547 120.889 119.914 -0.953 0.000 2.384 282 V HA 0.782 4.900 4.120 -0.004 0.000 0.287 282 V C -0.162 175.336 176.094 -0.994 0.000 1.020 282 V CA -0.689 61.137 62.300 -0.789 0.000 0.850 282 V CB 1.073 32.585 31.823 -0.519 0.000 0.987 282 V HN 0.240 nan 8.190 nan 0.000 0.436 283 F N 2.300 122.156 119.950 -0.156 0.000 2.594 283 F HA 0.935 5.459 4.527 -0.005 0.000 0.335 283 F C 0.392 176.151 175.800 -0.068 0.000 1.058 283 F CA -0.787 57.161 58.000 -0.087 0.000 0.981 283 F CB 1.943 40.907 39.000 -0.060 0.000 1.289 283 F HN 0.572 nan 8.300 nan 0.000 0.490 284 A N 0.483 123.375 122.820 0.120 0.000 2.572 284 A HA 0.969 5.287 4.320 -0.004 0.000 0.295 284 A C -1.726 175.879 177.584 0.036 0.000 1.072 284 A CA -0.439 51.626 52.037 0.046 0.000 0.691 284 A CB 1.548 20.556 19.000 0.014 0.000 1.291 284 A HN 1.380 nan 8.150 nan 0.000 0.404 285 A N -0.047 122.779 122.820 0.009 0.000 2.594 285 A HA 1.017 5.334 4.320 -0.004 0.000 0.295 285 A C 0.361 177.943 177.584 -0.004 0.000 1.071 285 A CA 0.367 52.401 52.037 -0.006 0.000 0.685 285 A CB 0.803 19.797 19.000 -0.010 0.000 1.285 285 A HN 2.958 nan 8.150 nan 0.000 0.405 286 G N 0.784 109.588 108.800 0.006 0.000 2.587 286 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.212 286 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.212 286 G C 0.009 174.928 174.900 0.032 0.000 1.327 286 G CA 0.454 45.566 45.100 0.020 0.000 0.898 286 G HN 0.820 nan 8.290 nan 0.000 0.551 287 D N -0.053 120.358 120.400 0.018 0.000 2.351 287 D HA -0.071 4.566 4.640 -0.004 0.000 0.216 287 D C 2.499 178.887 176.300 0.146 0.000 0.968 287 D CA 1.796 55.817 54.000 0.035 0.000 0.899 287 D CB -0.582 40.187 40.800 -0.053 0.000 0.907 287 D HN 0.902 nan 8.370 nan 0.000 0.514 288 C N -0.191 119.167 119.300 0.098 0.000 2.500 288 C HA 0.132 4.590 4.460 -0.004 0.000 0.273 288 C C 1.449 176.571 174.990 0.221 0.000 1.428 288 C CA -0.058 59.033 59.018 0.121 0.000 1.766 288 C CB -1.592 26.149 27.740 0.001 0.000 1.817 288 C HN 0.227 nan 8.230 nan 0.000 0.543 289 T N -0.927 113.729 114.554 0.170 0.000 2.912 289 T HA 0.462 4.810 4.350 -0.004 0.000 0.280 289 T C 0.947 175.709 174.700 0.104 0.000 0.989 289 T CA 0.428 62.602 62.100 0.122 0.000 0.995 289 T CB 1.394 70.276 68.868 0.023 0.000 1.077 289 T HN 0.552 nan 8.240 nan 0.000 0.531 290 S N -0.261 115.472 115.700 0.054 0.000 2.562 290 S HA 0.319 4.787 4.470 -0.004 0.000 0.221 290 S C 1.008 175.566 174.600 -0.070 0.000 0.975 290 S CA -0.260 57.933 58.200 -0.011 0.000 0.918 290 S CB -0.612 62.599 63.200 0.018 0.000 0.772 290 S HN 1.106 nan 8.310 nan 0.000 0.531 291 A N 1.258 124.017 122.820 -0.101 0.000 2.362 291 A HA 0.491 4.809 4.320 -0.004 0.000 0.276 291 A C 0.222 177.761 177.584 -0.075 0.000 1.153 291 A CA -0.512 51.395 52.037 -0.218 0.000 0.813 291 A CB -0.609 18.156 19.000 -0.393 0.000 1.081 291 A HN 0.538 nan 8.150 nan 0.000 0.507 292 W N 1.260 122.548 121.300 -0.020 0.000 5.361 292 W HA -0.136 4.518 4.660 -0.011 0.000 0.385 292 W C 0.189 176.715 176.519 0.010 0.000 1.458 292 W CA -0.090 57.267 57.345 0.019 0.000 0.922 292 W CB -1.599 27.925 29.460 0.107 0.000 2.606 292 W HN 0.609 nan 8.180 nan 0.000 1.450 293 L N 1.377 122.665 121.223 0.108 0.000 2.540 293 L HA 0.337 4.675 4.340 -0.004 0.000 0.276 293 L C 1.549 178.421 176.870 0.003 0.000 1.212 293 L CA 2.689 57.491 54.840 -0.064 0.000 0.893 293 L CB 0.241 42.184 42.059 -0.193 0.000 1.138 293 L HN 0.679 nan 8.230 nan 0.000 0.491 294 G N 4.963 113.744 108.800 -0.030 0.000 2.258 294 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.233 294 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.233 294 G C 0.009 175.002 174.900 0.154 0.000 1.006 294 G CA 0.141 45.274 45.100 0.054 0.000 0.620 294 G HN 0.570 nan 8.290 nan 0.000 0.511 295 F N 3.727 123.673 119.950 -0.006 0.000 2.350 295 F HA 0.721 5.247 4.527 -0.001 0.000 0.365 295 F C 0.576 176.372 175.800 -0.007 0.000 1.122 295 F CA -1.410 56.580 58.000 -0.017 0.000 1.139 295 F CB 0.566 39.540 39.000 -0.043 0.000 1.220 295 F HN 0.038 nan 8.300 nan 0.000 0.499 296 R N 5.700 126.041 120.500 -0.265 0.000 2.310 296 R HA 0.399 4.737 4.340 -0.004 0.000 0.316 296 R C -0.850 175.232 176.300 -0.363 0.000 1.004 296 R CA -0.692 55.247 56.100 -0.269 0.000 0.900 296 R CB 1.317 31.462 30.300 -0.258 0.000 1.152 296 R HN 0.537 nan 8.270 nan 0.000 0.513 297 Q N 1.225 120.796 119.800 -0.382 0.000 2.421 297 Q HA 0.209 4.547 4.340 -0.004 0.000 0.280 297 Q C 0.914 176.857 176.000 -0.095 0.000 1.085 297 Q CA -0.654 54.961 55.803 -0.313 0.000 0.807 297 Q CB 2.352 30.752 28.738 -0.564 0.000 1.405 297 Q HN 0.196 nan 8.270 nan 0.000 0.419 298 V N 0.941 120.866 119.914 0.019 0.000 2.343 298 V HA -0.219 3.899 4.120 -0.004 0.000 0.247 298 V C 2.040 178.283 176.094 0.248 0.000 1.051 298 V CA 1.866 64.255 62.300 0.148 0.000 1.036 298 V CB -0.440 31.500 31.823 0.196 0.000 0.654 298 V HN 0.713 nan 8.190 nan 0.000 0.451 299 I N 1.107 121.832 120.570 0.259 0.000 2.226 299 I HA -0.230 3.937 4.170 -0.004 0.000 0.245 299 I C 2.624 178.825 176.117 0.141 0.000 1.100 299 I CA 2.418 63.845 61.300 0.213 0.000 1.374 299 I CB -0.425 37.592 38.000 0.030 0.000 1.057 299 I HN 0.551 nan 8.210 nan 0.000 0.413 300 T N -1.566 113.050 114.554 0.103 0.000 2.904 300 T HA 0.058 4.406 4.350 -0.004 0.000 0.267 300 T C 2.000 176.833 174.700 0.222 0.000 1.059 300 T CA 0.756 62.993 62.100 0.229 0.000 1.137 300 T CB -0.878 68.147 68.868 0.261 0.000 0.879 300 T HN 0.303 nan 8.240 nan 0.000 0.467 301 A N 1.399 124.297 122.820 0.129 0.000 1.902 301 A HA 0.065 4.383 4.320 -0.004 0.000 0.217 301 A C 2.608 180.234 177.584 0.070 0.000 1.181 301 A CA 1.565 53.655 52.037 0.088 0.000 0.623 301 A CB -1.144 17.892 19.000 0.059 0.000 0.818 301 A HN 0.393 nan 8.150 nan 0.000 0.443 302 V N -0.141 119.828 119.914 0.092 0.000 2.343 302 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 302 V C 3.027 179.133 176.094 0.020 0.000 1.051 302 V CA 1.932 64.260 62.300 0.047 0.000 1.036 302 V CB -1.214 30.666 31.823 0.094 0.000 0.654 302 V HN 0.618 nan 8.190 nan 0.000 0.451 303 A N -0.801 122.053 122.820 0.056 0.000 1.898 303 A HA -0.260 4.058 4.320 -0.004 0.000 0.216 303 A C 2.177 179.739 177.584 -0.037 0.000 1.181 303 A CA 1.734 53.777 52.037 0.010 0.000 0.620 303 A CB -0.465 18.596 19.000 0.103 0.000 0.819 303 A HN 0.605 nan 8.150 nan 0.000 0.442 304 Q N -0.687 119.118 119.800 0.008 0.000 2.170 304 Q HA -0.110 4.227 4.340 -0.004 0.000 0.203 304 Q C 2.132 178.093 176.000 -0.065 0.000 0.976 304 Q CA 1.109 56.875 55.803 -0.062 0.000 0.858 304 Q CB -0.408 28.299 28.738 -0.051 0.000 0.907 304 Q HN 0.699 nan 8.270 nan 0.000 0.433 305 G N 0.734 109.504 108.800 -0.049 0.000 2.418 305 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.217 305 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.217 305 G C 1.488 176.326 174.900 -0.102 0.000 1.158 305 G CA 0.791 45.860 45.100 -0.051 0.000 0.771 305 G HN 0.418 nan 8.290 nan 0.000 0.545 306 A N 0.174 122.859 122.820 -0.225 0.000 1.902 306 A HA 0.055 4.373 4.320 -0.004 0.000 0.217 306 A C 2.599 179.992 177.584 -0.319 0.000 1.181 306 A CA 1.876 53.580 52.037 -0.556 0.000 0.623 306 A CB -0.621 17.758 19.000 -1.036 0.000 0.818 306 A HN 0.259 nan 8.150 nan 0.000 0.443 307 V N -0.256 119.548 119.914 -0.184 0.000 2.358 307 V HA -0.209 3.908 4.120 -0.004 0.000 0.246 307 V C 3.036 179.139 176.094 0.015 0.000 1.047 307 V CA 1.831 64.103 62.300 -0.047 0.000 1.035 307 V CB -1.184 30.575 31.823 -0.107 0.000 0.658 307 V HN 0.613 nan 8.190 nan 0.000 0.452 308 A N 0.068 122.875 122.820 -0.022 0.000 1.933 308 A HA -0.100 4.218 4.320 -0.004 0.000 0.218 308 A C 2.420 179.929 177.584 -0.124 0.000 1.175 308 A CA 1.993 54.014 52.037 -0.026 0.000 0.628 308 A CB -0.733 18.288 19.000 0.036 0.000 0.814 308 A HN 0.560 nan 8.150 nan 0.000 0.444 309 A N -1.006 121.798 122.820 -0.026 0.000 1.933 309 A HA -0.078 4.240 4.320 -0.004 0.000 0.218 309 A C 2.289 179.919 177.584 0.078 0.000 1.175 309 A CA 2.261 54.334 52.037 0.059 0.000 0.628 309 A CB -1.173 17.943 19.000 0.194 0.000 0.814 309 A HN 0.429 nan 8.150 nan 0.000 0.444 310 T N -0.133 114.487 114.554 0.110 0.000 2.777 310 T HA -0.089 4.259 4.350 -0.004 0.000 0.266 310 T C 2.253 176.885 174.700 -0.114 0.000 1.040 310 T CA 1.655 63.782 62.100 0.044 0.000 1.141 310 T CB -0.273 68.703 68.868 0.179 0.000 0.868 310 T HN 0.473 nan 8.240 nan 0.000 0.444 311 S N 1.289 116.880 115.700 -0.181 0.000 2.383 311 S HA 0.006 4.473 4.470 -0.004 0.000 0.227 311 S C 2.550 176.709 174.600 -0.735 0.000 1.026 311 S CA 0.892 58.868 58.200 -0.373 0.000 0.981 311 S CB -0.464 62.550 63.200 -0.311 0.000 0.818 311 S HN 0.579 nan 8.310 nan 0.000 0.472 312 A N 0.484 122.744 122.820 -0.933 0.000 1.930 312 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 312 A C 1.937 179.437 177.584 -0.139 0.000 1.175 312 A CA 1.468 53.123 52.037 -0.638 0.000 0.627 312 A CB -0.908 17.893 19.000 -0.331 0.000 0.815 312 A HN 0.587 nan 8.150 nan 0.000 0.443 313 Y N 0.663 120.800 120.300 -0.271 0.000 2.145 313 Y HA -0.214 4.334 4.550 -0.004 0.000 0.286 313 Y C 2.442 178.215 175.900 -0.212 0.000 1.145 313 Y CA 2.119 60.052 58.100 -0.278 0.000 1.148 313 Y CB -0.333 37.710 38.460 -0.694 0.000 0.981 313 Y HN 0.261 nan 8.280 nan 0.000 0.507 314 R N -1.401 118.933 120.500 -0.277 0.000 2.075 314 R HA -0.202 4.136 4.340 -0.004 0.000 0.232 314 R C 2.178 178.372 176.300 -0.178 0.000 1.126 314 R CA 1.744 57.670 56.100 -0.290 0.000 0.963 314 R CB -0.836 29.356 30.300 -0.180 0.000 0.858 314 R HN 0.513 nan 8.270 nan 0.000 0.435 315 Y N 0.942 121.147 120.300 -0.159 0.000 2.145 315 Y HA -0.222 4.326 4.550 -0.003 0.000 0.286 315 Y C 2.059 177.934 175.900 -0.041 0.000 1.145 315 Y CA 1.417 59.509 58.100 -0.012 0.000 1.148 315 Y CB -0.185 38.407 38.460 0.220 0.000 0.981 315 Y HN -0.233 nan 8.280 nan 0.000 0.507 316 V N 0.230 120.183 119.914 0.065 0.000 2.343 316 V HA -0.318 3.800 4.120 -0.004 0.000 0.247 316 V C 2.553 178.538 176.094 -0.182 0.000 1.051 316 V CA 2.469 64.756 62.300 -0.022 0.000 1.036 316 V CB -1.347 30.522 31.823 0.077 0.000 0.654 316 V HN 0.720 nan 8.190 nan 0.000 0.451 317 T N -1.920 112.447 114.554 -0.311 0.000 2.867 317 T HA -0.194 4.154 4.350 -0.004 0.000 0.268 317 T C 1.639 176.189 174.700 -0.251 0.000 1.057 317 T CA 1.620 63.521 62.100 -0.331 0.000 1.136 317 T CB -0.321 68.206 68.868 -0.569 0.000 0.874 317 T HN 0.556 nan 8.240 nan 0.000 0.466 318 E N 1.067 121.109 120.200 -0.263 0.000 2.107 318 E HA 0.063 4.410 4.350 -0.004 0.000 0.191 318 E C 1.303 177.767 176.600 -0.228 0.000 0.982 318 E CA 0.440 56.708 56.400 -0.221 0.000 0.809 318 E CB 0.061 29.634 29.700 -0.212 0.000 0.756 318 E HN 0.597 nan 8.360 nan 0.000 0.459 319 K N 0.000 120.219 120.400 -0.301 0.000 2.780 319 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 319 K CA 0.000 56.126 56.287 -0.269 0.000 0.838 319 K CB 0.000 32.295 32.500 -0.341 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543